2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid

C26H27N5O7 — CID 56835816

IUPAC2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C(O)C(N)C(=O)O)cccc12
InChIInChI=1S/C26H27N5O7/c1-14-13-30(24(35)15-6-3-2-4-7-15)10-11-31(14)25(36)21(32)17-12-28-20-16(17)8-5-9-18(20)29-23(34)22(33)19(27)26(37)38/h2-9,12,14,19,22,28,33H,10-11,13,27H2,1H3,(H,29,34)(H,37,38)/t14-,19?,22?/m1/s1
InChIKeyRBWIHGWZUQKFOQ-QDAZHVTCSA-N
MW521.53 g/mol
LogP0.44
Rot. Bonds7

About 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid

2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 56835816) has the molecular formula C26H27N5O7 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid
PubChem CID56835816
Molecular FormulaC26H27N5O7
Molecular Weight521.53 g/mol
Exact Mass521.19
IUPAC Name2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C(O)C(N)C(=O)O)cccc12
InChIInChI=1S/C26H27N5O7/c1-14-13-30(24(35)15-6-3-2-4-7-15)10-11-31(14)25(36)21(32)17-12-28-20-16(17)8-5-9-18(20)29-23(34)22(33)19(27)26(37)38/h2-9,12,14,19,22,28,33H,10-11,13,27H2,1H3,(H,29,34)(H,37,38)/t14-,19?,22?/m1/s1
InChIKeyRBWIHGWZUQKFOQ-QDAZHVTCSA-N
XLogP0.44
TPSA186.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid (CID 56835816) is 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C(O)C(N)C(=O)O)cccc12.
What is the InChIKey of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is RBWIHGWZUQKFOQ-QDAZHVTCSA-N. The full InChI is InChI=1S/C26H27N5O7/c1-14-13-30(24(35)15-6-3-2-4-7-15)10-11-31(14)25(36)21(32)17-12-28-20-16(17)8-5-9-18(20)29-23(34)22(33)19(27)26(37)38/h2-9,12,14,19,22,28,33H,10-11,13,27H2,1H3,(H,29,34)(H,37,38)/t14-,19?,22?/m1/s1.
What are the key properties of 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid?
2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 521.53 g/mol, XLogP of 0.44, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 56835816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).