(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide

C123H188N36O43 — CID 160724119

IUPAC(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide
SMILESC[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](CCCCN)C(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)CN1C=CC(N)NC1=O)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)CN1C=CC(N)NC1=O)C(=O)CN1C=CC(N)NC1=O
InChIInChI=1S/C123H188N36O43/c1-81(68-196-33-26-189-19-12-160)47-149(99(174)61-146-9-5-96(125)139-121(146)186)54-89(167)40-82(69-197-34-27-190-20-13-161)48-150(100(175)62-147-10-6-97(126)140-122(147)187)55-90(168)42-84(71-199-36-29-192-22-15-163)50-152(102(177)64-156-77-135-106-111(156)131-75-133-115(106)182)58-93(171)44-85(72-200-37-30-193-23-16-164)51-153(103(178)65-157-78-136-107-112(157)132-76-134-116(107)183)57-92(170)41-83(70-198-35-28-191-21-14-162)49-151(101(176)63-148-11-7-98(127)141-123(148)188)56-91(169)43-86(73-201-38-31-194-24-17-165)52-154(104(179)66-158-79-137-108-113(158)142-119(129)144-117(108)184)59-94(172)45-87(74-202-39-32-195-25-18-166)53-155(60-95(173)46-88(110(128)181)4-2-3-8-124)105(180)67-159-80-138-109-114(159)143-120(130)145-118(109)185/h5-7,9-11,75-88,96-98,160-166H,2-4,8,12-74,124-127H2,1H3,(H2,128,181)(H,139,186)(H,140,187)(H,141,188)(H,131,133,182)(H,132,134,183)(H3,129,142,144,184)(H3,130,143,145,185)/t81-,82-,83-,84-,85-,86-,87-,88-,96?,97?,98?/m0/s1
InChIKeyXOTMMDTUTPRSSM-MIUVODRWSA-N
MW2859.07 g/mol
LogP-11.59
Rot. Bonds110

About (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide

(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide (PubChem CID 160724119) has the molecular formula C123H188N36O43 and a molecular weight of 2859.07 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide
PubChem CID160724119
Molecular FormulaC123H188N36O43
Molecular Weight2859.07 g/mol
Exact Mass2857.36
IUPAC Name(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide
SMILESC[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](CCCCN)C(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)CN1C=CC(N)NC1=O)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)CN1C=CC(N)NC1=O)C(=O)CN1C=CC(N)NC1=O
InChIInChI=1S/C123H188N36O43/c1-81(68-196-33-26-189-19-12-160)47-149(99(174)61-146-9-5-96(125)139-121(146)186)54-89(167)40-82(69-197-34-27-190-20-13-161)48-150(100(175)62-147-10-6-97(126)140-122(147)187)55-90(168)42-84(71-199-36-29-192-22-15-163)50-152(102(177)64-156-77-135-106-111(156)131-75-133-115(106)182)58-93(171)44-85(72-200-37-30-193-23-16-164)51-153(103(178)65-157-78-136-107-112(157)132-76-134-116(107)183)57-92(170)41-83(70-198-35-28-191-21-14-162)49-151(101(176)63-148-11-7-98(127)141-123(148)188)56-91(169)43-86(73-201-38-31-194-24-17-165)52-154(104(179)66-158-79-137-108-113(158)142-119(129)144-117(108)184)59-94(172)45-87(74-202-39-32-195-25-18-166)53-155(60-95(173)46-88(110(128)181)4-2-3-8-124)105(180)67-159-80-138-109-114(159)143-120(130)145-118(109)185/h5-7,9-11,75-88,96-98,160-166H,2-4,8,12-74,124-127H2,1H3,(H2,128,181)(H,139,186)(H,140,187)(H,141,188)(H,131,133,182)(H,132,134,183)(H3,129,142,144,184)(H3,130,143,145,185)/t81-,82-,83-,84-,85-,86-,87-,88-,96?,97?,98?/m0/s1
InChIKeyXOTMMDTUTPRSSM-MIUVODRWSA-N
XLogP-11.59
TPSA1083.00 Ų
H-Bond Donors21
H-Bond Acceptors61
Rotatable Bonds110
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002859.07
LogP ≤ 5-11.59
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-amino-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-[(2-ethoxyacetyl)amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]-3-[2-(2-hydroxyethoxy)ethoxy]propyl]amino]acetyl]amino]hexanamide
CID 154955511
2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[(2S)-2-aminopropyl]amino]acetic acid
CID 137348200
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 2-[(2R)-23-carbamoyl-26-(diaminomethylideneamino)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-2-methyl-3,6,9,12,15,18,21-heptaoxohexacosyl]sulfanylacetate
CID 159953184
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
(2S)-2-amino-2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propan-2-yl]-5-hydroxypentanoic acid
CID 163202801
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
fermium;2-[[3-[2-(2-methoxyethoxy)ethoxy]-2-(oxomethylamino)propyl]-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
CID 167509135
N-(2-aminoethyl)-N-[2-[2-[(2-amino-2-oxoethyl)-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
CID 137125275
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[2-(methylamino)ethyl]-N-(2-oxopropyl)acetamide
CID 166164333

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide (CID 160724119) is (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide is C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](COCCOCCO)CN(CC(=O)C[C@H](CCCCN)C(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)CN1C=CC(N)NC1=O)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)Cn1cnc2c(=O)[nH]cnc21)C(=O)CN1C=CC(N)NC1=O)C(=O)CN1C=CC(N)NC1=O.
What is the InChIKey of (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide?
The InChIKey is XOTMMDTUTPRSSM-MIUVODRWSA-N. The full InChI is InChI=1S/C123H188N36O43/c1-81(68-196-33-26-189-19-12-160)47-149(99(174)61-146-9-5-96(125)139-121(146)186)54-89(167)40-82(69-197-34-27-190-20-13-161)48-150(100(175)62-147-10-6-97(126)140-122(147)187)55-90(168)42-84(71-199-36-29-192-22-15-163)50-152(102(177)64-156-77-135-106-111(156)131-75-133-115(106)182)58-93(171)44-85(72-200-37-30-193-23-16-164)51-153(103(178)65-157-78-136-107-112(157)132-76-134-116(107)183)57-92(170)41-83(70-198-35-28-191-21-14-162)49-151(101(176)63-148-11-7-98(127)141-123(148)188)56-91(169)43-86(73-201-38-31-194-24-17-165)52-154(104(179)66-158-79-137-108-113(158)142-119(129)144-117(108)184)59-94(172)45-87(74-202-39-32-195-25-18-166)53-155(60-95(173)46-88(110(128)181)4-2-3-8-124)105(180)67-159-80-138-109-114(159)143-120(130)145-118(109)185/h5-7,9-11,75-88,96-98,160-166H,2-4,8,12-74,124-127H2,1H3,(H2,128,181)(H,139,186)(H,140,187)(H,141,188)(H,131,133,182)(H,132,134,183)(H3,129,142,144,184)(H3,130,143,145,185)/t81-,82-,83-,84-,85-,86-,87-,88-,96?,97?,98?/m0/s1.
What are the key properties of (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide?
(2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide has a molecular weight of 2859.07 g/mol, XLogP of -11.59, 110 rotatable bonds, 21 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[3-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[(2S)-5-[[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-5-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[(2S)-3-[2-(2-hydroxyethoxy)ethoxy]-2-methylpropyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-[2-(2-hydroxyethoxy)ethoxymethyl]-4-oxopentyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-2-oxopropyl]hexanamide is sourced from PubChem (CID 160724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).