(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide

C45H70N8O13 — CID 174100991

IUPAC(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C45H70N8O13/c46-13-4-3-7-41(44(56)50-38-10-8-36(35-54)9-11-38)52-45(57)42(33-37-34-48-40-6-2-1-5-39(37)40)51-43(55)12-15-58-17-19-60-21-23-62-25-27-64-29-31-66-32-30-65-28-26-63-24-22-61-20-18-59-16-14-49-53-47/h1-2,5-6,8-11,34,41-42,48,54H,3-4,7,12-33,35,46H2,(H,50,56)(H,51,55)(H,52,57)/t41-,42+/m1/s1
InChIKeyVMGNVBCGPFHORF-HLFYWILQSA-N
MW931.10 g/mol
LogP2.79
Rot. Bonds42

About (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide

(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide (PubChem CID 174100991) has the molecular formula C45H70N8O13 and a molecular weight of 931.10 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
PubChem CID174100991
Molecular FormulaC45H70N8O13
Molecular Weight931.10 g/mol
Exact Mass930.51
IUPAC Name(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C45H70N8O13/c46-13-4-3-7-41(44(56)50-38-10-8-36(35-54)9-11-38)52-45(57)42(33-37-34-48-40-6-2-1-5-39(37)40)51-43(55)12-15-58-17-19-60-21-23-62-25-27-64-29-31-66-32-30-65-28-26-63-24-22-61-20-18-59-16-14-49-53-47/h1-2,5-6,8-11,34,41-42,48,54H,3-4,7,12-33,35,46H2,(H,50,56)(H,51,55)(H,52,57)/t41-,42+/m1/s1
InChIKeyVMGNVBCGPFHORF-HLFYWILQSA-N
XLogP2.79
TPSA281.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.10
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 174056625
2-[[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]heptanamide
CID 59482978
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170119213
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
CID 46865226
5-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18489405
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]tetradecanamide
CID 90681138
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18489406
4-[(2-aminoacetyl)amino]-5-[[6-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 18486968
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 18491805
N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]octanamide
CID 10171155
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?
The IUPAC name of (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide (CID 174100991) is (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide.
What is the SMILES notation for (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?
The canonical SMILES for (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide is [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?
The InChIKey is VMGNVBCGPFHORF-HLFYWILQSA-N. The full InChI is InChI=1S/C45H70N8O13/c46-13-4-3-7-41(44(56)50-38-10-8-36(35-54)9-11-38)52-45(57)42(33-37-34-48-40-6-2-1-5-39(37)40)51-43(55)12-15-58-17-19-60-21-23-62-25-27-64-29-31-66-32-30-65-28-26-63-24-22-61-20-18-59-16-14-49-53-47/h1-2,5-6,8-11,34,41-42,48,54H,3-4,7,12-33,35,46H2,(H,50,56)(H,51,55)(H,52,57)/t41-,42+/m1/s1.
What are the key properties of (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide?
(2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide has a molecular weight of 931.10 g/mol, XLogP of 2.79, 42 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide is sourced from PubChem (CID 174100991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).