N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide

C35H48ClN7O9 — CID 15959314

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 15959314) has the molecular formula C35H48ClN7O9 and a molecular weight of 746.26 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
• PubChem CID: 15959314
• Molecular Formula: C35H48ClN7O9
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.32
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O
• InChI: InChI=1S/C35H48ClN7O9/c1-20(2)17-27(38-33(47)29(21(3)4)41-35(49)42-13-15-52-16-14-42)32(46)40-30(22(5)44)34(48)39-28(18-23-9-7-6-8-10-23)31(45)37-26-12-11-24(43(50)51)19-25(26)36/h6-12,19-22,27-30,44H,13-18H2,1-5H3,(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,41,49)/t22?,27-,28-,29-,30-/m0/s1
• InChIKey: BHYPHRIADFRFJI-KGQUHYFJSA-N
• XLogP: 2.38
• TPSA: 221.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 15959314) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide?

The InChIKey is BHYPHRIADFRFJI-KGQUHYFJSA-N. The full InChI is InChI=1S/C35H48ClN7O9/c1-20(2)17-27(38-33(47)29(21(3)4)41-35(49)42-13-15-52-16-14-42)32(46)40-30(22(5)44)34(48)39-28(18-23-9-7-6-8-10-23)31(45)37-26-12-11-24(43(50)51)19-25(26)36/h6-12,19-22,27-30,44H,13-18H2,1-5H3,(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,41,49)/t22?,27-,28-,29-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 746.26 g/mol, XLogP of 2.38, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 15959314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).