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

C35H47N7O8 — CID 23644712

IUPAC(3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1
InChIKeyULJSHANIGCJZOT-QKDODKLFSA-N
MW693.80 g/mol
LogP2.19
Rot. Bonds16

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

(3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23644712) has the molecular formula C35H47N7O8 and a molecular weight of 693.80 g/mol. Its IUPAC name is (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23644712
Molecular FormulaC35H47N7O8
Molecular Weight693.80 g/mol
Exact Mass693.35
IUPAC Name(3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1
InChIKeyULJSHANIGCJZOT-QKDODKLFSA-N
XLogP2.19
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23644712) is (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ULJSHANIGCJZOT-QKDODKLFSA-N. The full InChI is InChI=1S/C35H47N7O8/c1-5-6-11-25(38-28(43)19-22-14-16-23(17-15-22)37-34(50)40-24-12-8-7-10-21(24)2)31(47)39-26(20-29(44)45)32(48)41-35(3,4)33(49)42-18-9-13-27(42)30(36)46/h7-8,10,12,14-17,25-27H,5-6,9,11,13,18-20H2,1-4H3,(H2,36,46)(H,38,43)(H,39,47)(H,41,48)(H,44,45)(H2,37,40,50)/t25-,26-,27-/m0/s1.
What are the key properties of (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 693.80 g/mol, XLogP of 2.19, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23644712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).