benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

C37H53N7O9 — CID 57156070

About benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 57156070) has the molecular formula C37H53N7O9 and a molecular weight of 739.87 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 57156070
• Molecular Formula: C37H53N7O9
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.39
• IUPAC Name: benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H53N7O9/c1-6-24(4)32(20-45)39-34(47)18-33(46)30(16-23(2)3)40-35(48)31(41-37(50)53-21-26-10-8-7-9-11-26)17-29-19-42(36(49)25(5)38)22-43(29)27-12-14-28(15-13-27)44(51)52/h7-15,19,23-25,30-33,45-46H,6,16-18,20-22,38H2,1-5H3,(H,39,47)(H,40,48)(H,41,50)/t24-,25-,30-,31-,32+,33-/m0/s1
• InChIKey: MPZFITAOSKNANN-LNVUZBAPSA-N
• XLogP: 2.88
• TPSA: 229.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 57156070) is benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is MPZFITAOSKNANN-LNVUZBAPSA-N. The full InChI is InChI=1S/C37H53N7O9/c1-6-24(4)32(20-45)39-34(47)18-33(46)30(16-23(2)3)40-35(48)31(41-37(50)53-21-26-10-8-7-9-11-26)17-29-19-42(36(49)25(5)38)22-43(29)27-12-14-28(15-13-27)44(51)52/h7-15,19,23-25,30-33,45-46H,6,16-18,20-22,38H2,1-5H3,(H,39,47)(H,40,48)(H,41,50)/t24-,25-,30-,31-,32+,33-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 739.87 g/mol, XLogP of 2.88, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[1-[(2S)-2-aminopropanoyl]-3-(4-nitrophenyl)-2H-imidazol-4-yl]-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57156070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).