(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C48H76N8O9 — CID 132916904

About (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 132916904) has the molecular formula C48H76N8O9 and a molecular weight of 909.18 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 132916904
• Molecular Formula: C48H76N8O9
• Molecular Weight: 909.18 g/mol
• Exact Mass: 908.57
• IUPAC Name: (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C48H76N8O9/c1-4-5-6-7-8-9-10-11-12-13-14-23-43(59)51-29-18-16-21-37(45(61)53-35-24-25-36-33(2)31-44(60)65-41(36)32-35)54-46(62)38(20-15-17-28-49)55-47(63)40-22-19-30-56(40)48(64)39(52-34(3)57)26-27-42(50)58/h24-25,31-32,37-40H,4-23,26-30,49H2,1-3H3,(H2,50,58)(H,51,59)(H,52,57)(H,53,61)(H,54,62)(H,55,63)/t37-,38-,39-,40-/m0/s1
• InChIKey: MNYMGHWLQQDPSS-YKKXUYLKSA-N
• XLogP: 4.89
• TPSA: 265.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.18
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 132916904) is (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MNYMGHWLQQDPSS-YKKXUYLKSA-N. The full InChI is InChI=1S/C48H76N8O9/c1-4-5-6-7-8-9-10-11-12-13-14-23-43(59)51-29-18-16-21-37(45(61)53-35-24-25-36-33(2)31-44(60)65-41(36)32-35)54-46(62)38(20-15-17-28-49)55-47(63)40-22-19-30-56(40)48(64)39(52-34(3)57)26-27-42(50)58/h24-25,31-32,37-40H,4-23,26-30,49H2,1-3H3,(H2,50,58)(H,51,59)(H,52,57)(H,53,61)(H,54,62)(H,55,63)/t37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 909.18 g/mol, XLogP of 4.89, 32 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132916904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).