(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid

C31H41N5O6 — CID 56950254

IUPAC(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H41N5O6/c1-3-20(2)26-29(39)33-24(18-21-12-6-4-7-13-21)27(37)32-17-11-10-16-23(28(38)36-26)34-31(42)35-25(30(40)41)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19H2,1-2H3,(H,32,37)(H,33,39)(H,36,38)(H,40,41)(H2,34,35,42)/t20-,23+,24-,25-,26-/m0/s1
InChIKeyRQGNHTKSTALCHU-SSKCBDBQSA-N
MW579.70 g/mol
LogP1.91
Rot. Bonds9

About (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 56950254) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID56950254
Molecular FormulaC31H41N5O6
Molecular Weight579.70 g/mol
Exact Mass579.31
IUPAC Name(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C31H41N5O6/c1-3-20(2)26-29(39)33-24(18-21-12-6-4-7-13-21)27(37)32-17-11-10-16-23(28(38)36-26)34-31(42)35-25(30(40)41)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19H2,1-2H3,(H,32,37)(H,33,39)(H,36,38)(H,40,41)(H2,34,35,42)/t20-,23+,24-,25-,26-/m0/s1
InChIKeyRQGNHTKSTALCHU-SSKCBDBQSA-N
XLogP1.91
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid (CID 56950254) is (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is RQGNHTKSTALCHU-SSKCBDBQSA-N. The full InChI is InChI=1S/C31H41N5O6/c1-3-20(2)26-29(39)33-24(18-21-12-6-4-7-13-21)27(37)32-17-11-10-16-23(28(38)36-26)34-31(42)35-25(30(40)41)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19H2,1-2H3,(H,32,37)(H,33,39)(H,36,38)(H,40,41)(H2,34,35,42)/t20-,23+,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 579.70 g/mol, XLogP of 1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,6S,9R)-3-benzyl-6-[(2S)-butan-2-yl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 56950254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).