(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

C74H131N9O31 — CID 167299503

IUPAC(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C74H131N9O31/c1-53(2)47-58(73(101)80-57(10-8-20-77-74(75)102)71(99)78-55-14-12-54(50-84)13-15-55)81-72(100)56(79-64(92)11-4-3-7-21-83-65(93)16-17-66(83)94)9-5-6-19-76-63(91)18-23-103-25-27-105-29-31-107-33-35-109-37-39-111-41-43-113-45-46-114-44-42-112-40-38-110-36-34-108-32-30-106-28-26-104-24-22-82(48-59(87)67(95)69(97)61(89)51-85)49-60(88)68(96)70(98)62(90)52-86/h12-17,53,56-62,67-70,84-90,95-98H,3-11,18-52H2,1-2H3,(H,76,91)(H,78,99)(H,79,92)(H,80,101)(H,81,100)(H3,75,77,102)/t56-,57-,58-,59-,60?,61+,62+,67+,68+,69+,70+/m0/s1
InChIKeyCRLWZZLOIVDCSQ-ZOHSUPCXSA-N
MW1642.89 g/mol
LogP-5.40
Rot. Bonds76

About (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (PubChem CID 167299503) has the molecular formula C74H131N9O31 and a molecular weight of 1642.89 g/mol. Its IUPAC name is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
PubChem CID167299503
Molecular FormulaC74H131N9O31
Molecular Weight1642.89 g/mol
Exact Mass1641.90
IUPAC Name(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C74H131N9O31/c1-53(2)47-58(73(101)80-57(10-8-20-77-74(75)102)71(99)78-55-14-12-54(50-84)13-15-55)81-72(100)56(79-64(92)11-4-3-7-21-83-65(93)16-17-66(83)94)9-5-6-19-76-63(91)18-23-103-25-27-105-29-31-107-33-35-109-37-39-111-41-43-113-45-46-114-44-42-112-40-38-110-36-34-108-32-30-106-28-26-104-24-22-82(48-59(87)67(95)69(97)61(89)51-85)49-60(88)68(96)70(98)62(90)52-86/h12-17,53,56-62,67-70,84-90,95-98H,3-11,18-52H2,1-2H3,(H,76,91)(H,78,99)(H,79,92)(H,80,101)(H,81,100)(H3,75,77,102)/t56-,57-,58-,59-,60?,61+,62+,67+,68+,69+,70+/m0/s1
InChIKeyCRLWZZLOIVDCSQ-ZOHSUPCXSA-N
XLogP-5.40
TPSA574.53 Ų
H-Bond Donors18
H-Bond Acceptors32
Rotatable Bonds76
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001642.89
LogP ≤ 5-5.40
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide with MolForge

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Related Compounds

(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(3R,4S)-3,4,5-trihydroxypentyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 167299500
(2S)-6-[[2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 175637992
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
[4-[[(2S)-2-[[(2S)-2-[[(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[(6-amino-9-benzyl-2-butoxypurin-8-yl)oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 167299506
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174353832
(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-(4-ethylphenyl)pentanamide
CID 146507149
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 171745070
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The IUPAC name of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (CID 167299503) is (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.
What is the SMILES notation for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The canonical SMILES for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CC(O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
The InChIKey is CRLWZZLOIVDCSQ-ZOHSUPCXSA-N. The full InChI is InChI=1S/C74H131N9O31/c1-53(2)47-58(73(101)80-57(10-8-20-77-74(75)102)71(99)78-55-14-12-54(50-84)13-15-55)81-72(100)56(79-64(92)11-4-3-7-21-83-65(93)16-17-66(83)94)9-5-6-19-76-63(91)18-23-103-25-27-105-29-31-107-33-35-109-37-39-111-41-43-113-45-46-114-44-42-112-40-38-110-36-34-108-32-30-106-28-26-104-24-22-82(48-59(87)67(95)69(97)61(89)51-85)49-60(88)68(96)70(98)62(90)52-86/h12-17,53,56-62,67-70,84-90,95-98H,3-11,18-52H2,1-2H3,(H,76,91)(H,78,99)(H,79,92)(H,80,101)(H,81,100)(H3,75,77,102)/t56-,57-,58-,59-,60?,61+,62+,67+,68+,69+,70+/m0/s1.
What are the key properties of (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?
(2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide has a molecular weight of 1642.89 g/mol, XLogP of -5.40, 76 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 167299503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).