(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C128H175N25O20 — CID 73353212

IUPAC(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C128H175N25O20/c1-3-4-50-95(114(134)159)143-115(160)96(53-29-58-131)144-116(161)97(54-30-59-132)145-117(162)98(55-31-60-133)146-118(163)103-63-81-36-11-15-40-85(81)71-147(103)122(167)99(51-25-27-56-129)139-108(156)68-136-119(164)111-92-47-22-20-46-91(92)77-153(111)128(173)106-66-84-39-14-18-43-88(84)74-150(106)125(170)102(62-80-34-9-6-10-35-80)142-110(158)70-138-121(166)113-94-49-24-19-44-89(94)75-151(113)126(171)104-64-82-37-12-16-41-86(82)72-148(104)123(168)100(52-26-28-57-130)140-109(157)69-137-120(165)112-93-48-23-21-45-90(93)76-152(112)127(172)105-65-83-38-13-17-42-87(83)73-149(105)124(169)101(61-79-32-7-5-8-33-79)141-107(155)67-135-78(2)154/h5-18,32-43,89-106,111-113H,3-4,19-31,44-77,129-133H2,1-2H3,(H2,134,159)(H,135,154)(H,136,164)(H,137,165)(H,138,166)(H,139,156)(H,140,157)(H,141,155)(H,142,158)(H,143,160)(H,144,161)(H,145,162)(H,146,163)/t89?,90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-/m0/s1
InChIKeyQFHYLNYQHZZUDF-BEKBXHONSA-N
MW2383.96 g/mol
LogP1.85
Rot. Bonds55

About (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 73353212) has the molecular formula C128H175N25O20 and a molecular weight of 2383.96 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID73353212
Molecular FormulaC128H175N25O20
Molecular Weight2383.96 g/mol
Exact Mass2382.34
IUPAC Name(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(N)=O
InChIInChI=1S/C128H175N25O20/c1-3-4-50-95(114(134)159)143-115(160)96(53-29-58-131)144-116(161)97(54-30-59-132)145-117(162)98(55-31-60-133)146-118(163)103-63-81-36-11-15-40-85(81)71-147(103)122(167)99(51-25-27-56-129)139-108(156)68-136-119(164)111-92-47-22-20-46-91(92)77-153(111)128(173)106-66-84-39-14-18-43-88(84)74-150(106)125(170)102(62-80-34-9-6-10-35-80)142-110(158)70-138-121(166)113-94-49-24-19-44-89(94)75-151(113)126(171)104-64-82-37-12-16-41-86(82)72-148(104)123(168)100(52-26-28-57-130)140-109(157)69-137-120(165)112-93-48-23-21-45-90(93)76-152(112)127(172)105-65-83-38-13-17-42-87(83)73-149(105)124(169)101(61-79-32-7-5-8-33-79)141-107(155)67-135-78(2)154/h5-18,32-43,89-106,111-113H,3-4,19-31,44-77,129-133H2,1-2H3,(H2,134,159)(H,135,154)(H,136,164)(H,137,165)(H,138,166)(H,139,156)(H,140,157)(H,141,155)(H,142,158)(H,143,160)(H,144,161)(H,145,162)(H,146,163)/t89?,90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-/m0/s1
InChIKeyQFHYLNYQHZZUDF-BEKBXHONSA-N
XLogP1.85
TPSA664.56 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds55
Heavy Atoms173
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002383.96
LogP ≤ 51.85
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 73353212) is (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1C2CCCCC2CN1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)C(N)=O.
What is the InChIKey of (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QFHYLNYQHZZUDF-BEKBXHONSA-N. The full InChI is InChI=1S/C128H175N25O20/c1-3-4-50-95(114(134)159)143-115(160)96(53-29-58-131)144-116(161)97(54-30-59-132)145-117(162)98(55-31-60-133)146-118(163)103-63-81-36-11-15-40-85(81)71-147(103)122(167)99(51-25-27-56-129)139-108(156)68-136-119(164)111-92-47-22-20-46-91(92)77-153(111)128(173)106-66-84-39-14-18-43-88(84)74-150(106)125(170)102(62-80-34-9-6-10-35-80)142-110(158)70-138-121(166)113-94-49-24-19-44-89(94)75-151(113)126(171)104-64-82-37-12-16-41-86(82)72-148(104)123(168)100(52-26-28-57-130)140-109(157)69-137-120(165)112-93-48-23-21-45-90(93)76-152(112)127(172)105-65-83-38-13-17-42-87(83)73-149(105)124(169)101(61-79-32-7-5-8-33-79)141-107(155)67-135-78(2)154/h5-18,32-43,89-106,111-113H,3-4,19-31,44-77,129-133H2,1-2H3,(H2,134,159)(H,135,154)(H,136,164)(H,137,165)(H,138,166)(H,139,156)(H,140,157)(H,141,155)(H,142,158)(H,143,160)(H,144,161)(H,145,162)(H,146,163)/t89?,90?,91?,92?,93?,94?,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 2383.96 g/mol, XLogP of 1.85, 55 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[[2-[[(1S)-2-[(3S)-2-[(2S)-2-[(2-acetamidoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]acetyl]amino]-6-aminohexanoyl]-N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 73353212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).