(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide

C64H55N9O12S3 — CID 87971122

IUPAC(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C64H55N9O12S3/c74-58(34-43-25-28-86-37-43)68-55(31-40-1-19-52(20-2-40)71(80)81)62(77)65-49-13-7-46(8-14-49)61(47-9-15-50(16-10-47)66-63(78)56(69-59(75)35-44-26-29-87-38-44)32-41-3-21-53(22-4-41)72(82)83)48-11-17-51(18-12-48)67-64(79)57(70-60(76)36-45-27-30-88-39-45)33-42-5-23-54(24-6-42)73(84)85/h1-30,37-39,55-57,61H,31-36H2,(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,76)/t55-,56-,57-/m0/s1
InChIKeyKQQSUXGYQRHPKJ-BSNUEQINSA-N
MW1238.40 g/mol
LogP10.50
Rot. Bonds27

About (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide

(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide (PubChem CID 87971122) has the molecular formula C64H55N9O12S3 and a molecular weight of 1238.40 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
PubChem CID87971122
Molecular FormulaC64H55N9O12S3
Molecular Weight1238.40 g/mol
Exact Mass1237.31
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide
SMILESO=C(Cc1ccsc1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)cc1
InChIInChI=1S/C64H55N9O12S3/c74-58(34-43-25-28-86-37-43)68-55(31-40-1-19-52(20-2-40)71(80)81)62(77)65-49-13-7-46(8-14-49)61(47-9-15-50(16-10-47)66-63(78)56(69-59(75)35-44-26-29-87-38-44)32-41-3-21-53(22-4-41)72(82)83)48-11-17-51(18-12-48)67-64(79)57(70-60(76)36-45-27-30-88-39-45)33-42-5-23-54(24-6-42)73(84)85/h1-30,37-39,55-57,61H,31-36H2,(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,76)/t55-,56-,57-/m0/s1
InChIKeyKQQSUXGYQRHPKJ-BSNUEQINSA-N
XLogP10.50
TPSA304.02 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.40
LogP ≤ 510.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide with MolForge

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-N-[4-[bis[4-[[(2S)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87970998
(2R)-N-[4-[bis[4-[[(2R)-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanoyl]amino]phenyl]methyl]phenyl]-5-(diaminomethylideneamino)-2-[(2-thiophen-3-ylacetyl)amino]pentanamide;hydrochloride
CID 87971140
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
N-(cyanomethyl)-3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)carbamoylamino]propanamide
CID 87927906

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide (CID 87971122) is (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide is O=C(Cc1ccsc1)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)NC(=O)Cc3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
The InChIKey is KQQSUXGYQRHPKJ-BSNUEQINSA-N. The full InChI is InChI=1S/C64H55N9O12S3/c74-58(34-43-25-28-86-37-43)68-55(31-40-1-19-52(20-2-40)71(80)81)62(77)65-49-13-7-46(8-14-49)61(47-9-15-50(16-10-47)66-63(78)56(69-59(75)35-44-26-29-87-38-44)32-41-3-21-53(22-4-41)72(82)83)48-11-17-51(18-12-48)67-64(79)57(70-60(76)36-45-27-30-88-39-45)33-42-5-23-54(24-6-42)73(84)85/h1-30,37-39,55-57,61H,31-36H2,(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,76)/t55-,56-,57-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide?
(2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide has a molecular weight of 1238.40 g/mol, XLogP of 10.50, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanoyl]amino]phenyl]methyl]phenyl]-3-(4-nitrophenyl)-2-[(2-thiophen-3-ylacetyl)amino]propanamide is sourced from PubChem (CID 87971122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).