(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide

C70H61N9O6S3 — CID 87971274

IUPAC(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
SMILESN[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C70H61N9O6S3/c71-68(61(80)31-43-25-28-86-40-43,34-49-37-74-58-10-4-1-7-55(49)58)65(83)77-52-19-13-46(14-20-52)64(47-15-21-53(22-16-47)78-66(84)69(72,62(81)32-44-26-29-87-41-44)35-50-38-75-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)79-67(85)70(73,63(82)33-45-27-30-88-42-45)36-51-39-76-60-12-6-3-9-57(51)60/h1-30,37-42,64,74-76H,31-36,71-73H2,(H,77,83)(H,78,84)(H,79,85)/t68-,69-,70-/m1/s1
InChIKeyOMSNFVYVNVNCHQ-CRUFNAILSA-N
MW1220.52 g/mol
LogP11.57
Rot. Bonds24

About (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide

(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide (PubChem CID 87971274) has the molecular formula C70H61N9O6S3 and a molecular weight of 1220.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
PubChem CID87971274
Molecular FormulaC70H61N9O6S3
Molecular Weight1220.52 g/mol
Exact Mass1219.39
IUPAC Name(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
SMILESN[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C70H61N9O6S3/c71-68(61(80)31-43-25-28-86-40-43,34-49-37-74-58-10-4-1-7-55(49)58)65(83)77-52-19-13-46(14-20-52)64(47-15-21-53(22-16-47)78-66(84)69(72,62(81)32-44-26-29-87-41-44)35-50-38-75-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)79-67(85)70(73,63(82)33-45-27-30-88-42-45)36-51-39-76-60-12-6-3-9-57(51)60/h1-30,37-42,64,74-76H,31-36,71-73H2,(H,77,83)(H,78,84)(H,79,85)/t68-,69-,70-/m1/s1
InChIKeyOMSNFVYVNVNCHQ-CRUFNAILSA-N
XLogP11.57
TPSA263.94 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.52
LogP ≤ 511.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide with MolForge

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Related Compounds

(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide
CID 87971221
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide
CID 87971655
(2S)-2-amino-N-[4-[bis[4-[[(2S)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-imidazol-5-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
CID 87971173
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride
CID 87971178
(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide
CID 87971698
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[3-(1H-indol-3-yl)propanoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctyl]carbamate
CID 87971045
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
CID 87971070
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide
CID 87970492
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate
CID 87971560

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide (CID 87971274) is (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide is N[C@](Cc1c[nH]c2ccccc12)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@](N)(Cc3c[nH]c4ccccc34)C(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
The InChIKey is OMSNFVYVNVNCHQ-CRUFNAILSA-N. The full InChI is InChI=1S/C70H61N9O6S3/c71-68(61(80)31-43-25-28-86-40-43,34-49-37-74-58-10-4-1-7-55(49)58)65(83)77-52-19-13-46(14-20-52)64(47-15-21-53(22-16-47)78-66(84)69(72,62(81)32-44-26-29-87-41-44)35-50-38-75-59-11-5-2-8-56(50)59)48-17-23-54(24-18-48)79-67(85)70(73,63(82)33-45-27-30-88-42-45)36-51-39-76-60-12-6-3-9-57(51)60/h1-30,37-42,64,74-76H,31-36,71-73H2,(H,77,83)(H,78,84)(H,79,85)/t68-,69-,70-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide?
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide has a molecular weight of 1220.52 g/mol, XLogP of 11.57, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide is sourced from PubChem (CID 87971274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).