6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid

C32H43N5O6 — CID 11753632

IUPAC6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NC(CCCC(=O)O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C32H43N5O6/c1-21(2)17-18-33-30(41)26(10-6-12-29(39)40)35-31(42)27-11-7-19-37(27)28(38)20-23-13-15-24(16-14-23)34-32(43)36-25-9-5-4-8-22(25)3/h4-5,8-9,13-16,21,26-27H,6-7,10-12,17-20H2,1-3H3,(H,33,41)(H,35,42)(H,39,40)(H2,34,36,43)/t26?,27-/m0/s1
InChIKeyUFHRTJXQBDQBIP-GEVKEYJPSA-N
MW593.73 g/mol
LogP4.07
Rot. Bonds14

About 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid

6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 11753632) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid
PubChem CID11753632
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NC(CCCC(=O)O)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C32H43N5O6/c1-21(2)17-18-33-30(41)26(10-6-12-29(39)40)35-31(42)27-11-7-19-37(27)28(38)20-23-13-15-24(16-14-23)34-32(43)36-25-9-5-4-8-22(25)3/h4-5,8-9,13-16,21,26-27H,6-7,10-12,17-20H2,1-3H3,(H,33,41)(H,35,42)(H,39,40)(H2,34,36,43)/t26?,27-/m0/s1
InChIKeyUFHRTJXQBDQBIP-GEVKEYJPSA-N
XLogP4.07
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid (CID 11753632) is 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@H]2C(=O)NC(CCCC(=O)O)C(=O)NCCC(C)C)cc1.
What is the InChIKey of 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid?
The InChIKey is UFHRTJXQBDQBIP-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-21(2)17-18-33-30(41)26(10-6-12-29(39)40)35-31(42)27-11-7-19-37(27)28(38)20-23-13-15-24(16-14-23)34-32(43)36-25-9-5-4-8-22(25)3/h4-5,8-9,13-16,21,26-27H,6-7,10-12,17-20H2,1-3H3,(H,33,41)(H,35,42)(H,39,40)(H2,34,36,43)/t26?,27-/m0/s1.
What are the key properties of 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid?
6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 593.73 g/mol, XLogP of 4.07, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 11753632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).