(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide

C49H75N13O9 — CID 87854602

About (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide (PubChem CID 87854602) has the molecular formula C49H75N13O9 and a molecular weight of 990.22 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
• PubChem CID: 87854602
• Molecular Formula: C49H75N13O9
• Molecular Weight: 990.22 g/mol
• Exact Mass: 989.58
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
• SMILES: CC(=O)NCCCCCC(=O)NNC(=O)[C@H](N)Cc1ccc(NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)cc1
• InChI: InChI=1S/C49H75N13O9/c1-31(2)28-40(59-48(71)41-17-13-27-62(41)33(4)64)45(68)55-30-43(66)57-39(24-21-34-14-7-5-8-15-34)47(70)58-38(16-10-12-26-54-49(51)52)46(69)56-36-22-19-35(20-23-36)29-37(50)44(67)61-60-42(65)18-9-6-11-25-53-32(3)63/h5,7-8,14-15,19-20,22-23,31,37-41H,6,9-13,16-18,21,24-30,50H2,1-4H3,(H,53,63)(H,55,68)(H,56,69)(H,57,66)(H,58,70)(H,59,71)(H,60,65)(H,61,67)(H4,51,52,54)/t37-,38+,39+,40+,41+/m1/s1
• InChIKey: NYCSTVNBGQQMBE-ORLFITTNSA-N
• XLogP: 0.04
• TPSA: 343.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.22
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide (CID 87854602) is (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide is CC(=O)NCCCCCC(=O)NNC(=O)[C@H](N)Cc1ccc(NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCc2ccccc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)cc1.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide?

The InChIKey is NYCSTVNBGQQMBE-ORLFITTNSA-N. The full InChI is InChI=1S/C49H75N13O9/c1-31(2)28-40(59-48(71)41-17-13-27-62(41)33(4)64)45(68)55-30-43(66)57-39(24-21-34-14-7-5-8-15-34)47(70)58-38(16-10-12-26-54-49(51)52)46(69)56-36-22-19-35(20-23-36)29-37(50)44(67)61-60-42(65)18-9-6-11-25-53-32(3)63/h5,7-8,14-15,19-20,22-23,31,37-41H,6,9-13,16-18,21,24-30,50H2,1-4H3,(H,53,63)(H,55,68)(H,56,69)(H,57,66)(H,58,70)(H,59,71)(H,60,65)(H,61,67)(H4,51,52,54)/t37-,38+,39+,40+,41+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide has a molecular weight of 990.22 g/mol, XLogP of 0.04, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[4-[(2R)-3-[2-(6-acetamidohexanoyl)hydrazinyl]-2-amino-3-oxopropyl]anilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide is sourced from PubChem (CID 87854602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).