(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C39H55N7O8 — CID 23647446

IUPAC(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C39H55N7O8/c1-5-7-13-29(42-32(47)23-26-18-20-27(21-19-26)41-39(54)44-28-14-9-8-12-25(28)4)36(51)43-30(15-10-17-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,14,18-21,24,29-31,34H,5-7,10-11,13,15-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1
InChIKeyXGXAAOCUCHEJNU-POILIMIWSA-N
MW749.91 g/mol
LogP3.60
Rot. Bonds20

About (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 23647446) has the molecular formula C39H55N7O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
PubChem CID23647446
Molecular FormulaC39H55N7O8
Molecular Weight749.91 g/mol
Exact Mass749.41
IUPAC Name(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC
InChIInChI=1S/C39H55N7O8/c1-5-7-13-29(42-32(47)23-26-18-20-27(21-19-26)41-39(54)44-28-14-9-8-12-25(28)4)36(51)43-30(15-10-17-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,14,18-21,24,29-31,34H,5-7,10-11,13,15-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1
InChIKeyXGXAAOCUCHEJNU-POILIMIWSA-N
XLogP3.60
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.91
LogP ≤ 53.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 23647446) is (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CCCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)CC.
What is the InChIKey of (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
The InChIKey is XGXAAOCUCHEJNU-POILIMIWSA-N. The full InChI is InChI=1S/C39H55N7O8/c1-5-7-13-29(42-32(47)23-26-18-20-27(21-19-26)41-39(54)44-28-14-9-8-12-25(28)4)36(51)43-30(15-10-17-33(48)49)37(52)45-34(24(3)6-2)38(53)46-22-11-16-31(46)35(40)50/h8-9,12,14,18-21,24,29-31,34H,5-7,10-11,13,15-17,22-23H2,1-4H3,(H2,40,50)(H,42,47)(H,43,51)(H,45,52)(H,48,49)(H2,41,44,54)/t24?,29-,30-,31-,34-/m0/s1.
What are the key properties of (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid?
(5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 749.91 g/mol, XLogP of 3.60, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 23647446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).