(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C36H48BrN7O8 — CID 23644714

IUPAC(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H48BrN7O8/c1-4-6-11-26(40-29(45)19-22-14-16-23(17-15-22)39-36(52)42-25-12-8-7-10-24(25)37)33(49)41-27(20-30(46)47)34(50)43-31(21(3)5-2)35(51)44-18-9-13-28(44)32(38)48/h7-8,10,12,14-17,21,26-28,31H,4-6,9,11,13,18-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,26-,27-,28-,31-/m0/s1
InChIKeyROJFMQRMDHCWEQ-NYSJXIHESA-N
MW786.72 g/mol
LogP3.28
Rot. Bonds18

About (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 23644714) has the molecular formula C36H48BrN7O8 and a molecular weight of 786.72 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID23644714
Molecular FormulaC36H48BrN7O8
Molecular Weight786.72 g/mol
Exact Mass785.27
IUPAC Name(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H48BrN7O8/c1-4-6-11-26(40-29(45)19-22-14-16-23(17-15-22)39-36(52)42-25-12-8-7-10-24(25)37)33(49)41-27(20-30(46)47)34(50)43-31(21(3)5-2)35(51)44-18-9-13-28(44)32(38)48/h7-8,10,12,14-17,21,26-28,31H,4-6,9,11,13,18-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,26-,27-,28-,31-/m0/s1
InChIKeyROJFMQRMDHCWEQ-NYSJXIHESA-N
XLogP3.28
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.72
LogP ≤ 53.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Bio-1211
CID 9961766
Nle-D-I-based peptidomimetic ligand, 18
CID 23644711
(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-propionylamino]-3-methyl-butyric acid
CID 9851886
(S)-N-[(S)-1-((S)-2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-3-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-succinamic acid
CID 10556712
(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid
CID 10795800
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-[4-[(2-iodophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 44332140
Nle-D-I-based peptidomimetic ligand, 4
CID 23644710
Nle-D-I-based peptidomimetic ligand, 19
CID 23644712
Nle-D-I-based peptidomimetic ligand, 35
CID 23644713
Nle-D-I-based peptidomimetic ligand, 1
CID 23647413
Nle-D-I-based peptidomimetic ligand, 2
CID 23647414
Nle-D-I-based peptidomimetic ligand, 3
CID 23647415

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 23644714) is (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ROJFMQRMDHCWEQ-NYSJXIHESA-N. The full InChI is InChI=1S/C36H48BrN7O8/c1-4-6-11-26(40-29(45)19-22-14-16-23(17-15-22)39-36(52)42-25-12-8-7-10-24(25)37)33(49)41-27(20-30(46)47)34(50)43-31(21(3)5-2)35(51)44-18-9-13-28(44)32(38)48/h7-8,10,12,14-17,21,26-28,31H,4-6,9,11,13,18-20H2,1-3H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t21?,26-,27-,28-,31-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 786.72 g/mol, XLogP of 3.28, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[4-[(2-bromophenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23644714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).