(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C32H39N5O5 — CID 69267424

IUPAC(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CNC(C)(C)C(=O)CCCC(N)=O)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C32H39N5O5/c1-22-19-26(29(23-11-6-4-7-12-23)37(22)24-13-8-5-9-14-24)30(40)36-18-17-35(31(41)42)21-25(36)20-34-32(2,3)27(38)15-10-16-28(33)39/h4-9,11-14,19,25,34H,10,15-18,20-21H2,1-3H3,(H2,33,39)(H,41,42)/t25-/m1/s1
InChIKeyLXRVDJPXARDQNZ-RUZDIDTESA-N
MW573.69 g/mol
LogP3.85
Rot. Bonds11

About (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 69267424) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID69267424
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Name(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CNC(C)(C)C(=O)CCCC(N)=O)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C32H39N5O5/c1-22-19-26(29(23-11-6-4-7-12-23)37(22)24-13-8-5-9-14-24)30(40)36-18-17-35(31(41)42)21-25(36)20-34-32(2,3)27(38)15-10-16-28(33)39/h4-9,11-14,19,25,34H,10,15-18,20-21H2,1-3H3,(H2,33,39)(H,41,42)/t25-/m1/s1
InChIKeyLXRVDJPXARDQNZ-RUZDIDTESA-N
XLogP3.85
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 69267424) is (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CNC(C)(C)C(=O)CCCC(N)=O)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is LXRVDJPXARDQNZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N5O5/c1-22-19-26(29(23-11-6-4-7-12-23)37(22)24-13-8-5-9-14-24)30(40)36-18-17-35(31(41)42)21-25(36)20-34-32(2,3)27(38)15-10-16-28(33)39/h4-9,11-14,19,25,34H,10,15-18,20-21H2,1-3H3,(H2,33,39)(H,41,42)/t25-/m1/s1.
What are the key properties of (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 573.69 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69267424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).