(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide

C66H82N14O7 — CID 171358897

IUPAC(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C66H82N14O7/c67-32-16-13-29-53(60(71)81)75-66(87)59(58(41-19-3-1-4-20-41)42-21-5-2-6-22-42)80-65(86)57(37-45-40-74-52-28-12-9-25-48(45)52)79-63(84)55(31-15-18-34-69)76-62(83)54(30-14-17-33-68)77-64(85)56(36-44-39-73-51-27-11-8-24-47(44)51)78-61(82)49(70)35-43-38-72-50-26-10-7-23-46(43)50/h1-12,19-28,38-40,49,53-59,72-74H,13-18,29-37,67-70H2,(H2,71,81)(H,75,87)(H,76,83)(H,77,85)(H,78,82)(H,79,84)(H,80,86)/t49-,53-,54-,55-,56-,57-,59?/m0/s1
InChIKeyMQCFBJSQVDXOMB-LPHNGTAYSA-N
MW1183.47 g/mol
LogP4.10
Rot. Bonds34

About (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide (PubChem CID 171358897) has the molecular formula C66H82N14O7 and a molecular weight of 1183.47 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide
PubChem CID171358897
Molecular FormulaC66H82N14O7
Molecular Weight1183.47 g/mol
Exact Mass1182.65
IUPAC Name(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide
SMILESNCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C66H82N14O7/c67-32-16-13-29-53(60(71)81)75-66(87)59(58(41-19-3-1-4-20-41)42-21-5-2-6-22-42)80-65(86)57(37-45-40-74-52-28-12-9-25-48(45)52)79-63(84)55(31-15-18-34-69)76-62(83)54(30-14-17-33-68)77-64(85)56(36-44-39-73-51-27-11-8-24-47(44)51)78-61(82)49(70)35-43-38-72-50-26-10-7-23-46(43)50/h1-12,19-28,38-40,49,53-59,72-74H,13-18,29-37,67-70H2,(H2,71,81)(H,75,87)(H,76,83)(H,77,85)(H,78,82)(H,79,84)(H,80,86)/t49-,53-,54-,55-,56-,57-,59?/m0/s1
InChIKeyMQCFBJSQVDXOMB-LPHNGTAYSA-N
XLogP4.10
TPSA369.14 Ų
H-Bond Donors14
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.47
LogP ≤ 54.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide with MolForge

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Related Compounds

2,5-diamino-N-[5-amino-1-[[(2S)-1-[[1-[[5-amino-1-[[5-amino-1-[[(2S)-1-[[(2S)-1-[(1,5-diamino-1-oxopentan-2-yl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 171357683
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 19949060
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 19949056
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
CID 46224243
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 102601126
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175800841
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanamide
CID 155530970
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 155538150
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
CID 71348064
6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 19946759
2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943083

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide (CID 171358897) is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide is NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide?
The InChIKey is MQCFBJSQVDXOMB-LPHNGTAYSA-N. The full InChI is InChI=1S/C66H82N14O7/c67-32-16-13-29-53(60(71)81)75-66(87)59(58(41-19-3-1-4-20-41)42-21-5-2-6-22-42)80-65(86)57(37-45-40-74-52-28-12-9-25-48(45)52)79-63(84)55(31-15-18-34-69)76-62(83)54(30-14-17-33-68)77-64(85)56(36-44-39-73-51-27-11-8-24-47(44)51)78-61(82)49(70)35-43-38-72-50-26-10-7-23-46(43)50/h1-12,19-28,38-40,49,53-59,72-74H,13-18,29-37,67-70H2,(H2,71,81)(H,75,87)(H,76,83)(H,77,85)(H,78,82)(H,79,84)(H,80,86)/t49-,53-,54-,55-,56-,57-,59?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide?
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide has a molecular weight of 1183.47 g/mol, XLogP of 4.10, 34 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 171358897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).