(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C31H38N6O5 — CID 68665328

IUPAC(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN(C(=O)NCCC(N)=O)C(C)C)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H38N6O5/c1-21(2)36(30(40)33-15-14-27(32)38)20-25-19-34(31(41)42)16-17-35(25)29(39)26-18-22(3)37(24-12-8-5-9-13-24)28(26)23-10-6-4-7-11-23/h4-13,18,21,25H,14-17,19-20H2,1-3H3,(H2,32,38)(H,33,40)(H,41,42)/t25-/m0/s1
InChIKeyLHLGZNKEQUMKIU-VWLOTQADSA-N
MW574.68 g/mol
LogP3.55
Rot. Bonds9

About (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 68665328) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID68665328
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN(C(=O)NCCC(N)=O)C(C)C)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H38N6O5/c1-21(2)36(30(40)33-15-14-27(32)38)20-25-19-34(31(41)42)16-17-35(25)29(39)26-18-22(3)37(24-12-8-5-9-13-24)28(26)23-10-6-4-7-11-23/h4-13,18,21,25H,14-17,19-20H2,1-3H3,(H2,32,38)(H,33,40)(H,41,42)/t25-/m0/s1
InChIKeyLHLGZNKEQUMKIU-VWLOTQADSA-N
XLogP3.55
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 68665328) is (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN(C(=O)NCCC(N)=O)C(C)C)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is LHLGZNKEQUMKIU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-21(2)36(30(40)33-15-14-27(32)38)20-25-19-34(31(41)42)16-17-35(25)29(39)26-18-22(3)37(24-12-8-5-9-13-24)28(26)23-10-6-4-7-11-23/h4-13,18,21,25H,14-17,19-20H2,1-3H3,(H2,32,38)(H,33,40)(H,41,42)/t25-/m0/s1.
What are the key properties of (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 574.68 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68665328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).