2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide

C28H33N9O9 — CID 44590087

About 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide

2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 44590087) has the molecular formula C28H33N9O9 and a molecular weight of 639.63 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
• PubChem CID: 44590087
• Molecular Formula: C28H33N9O9
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.24
• IUPAC Name: 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
• InChI: InChI=1S/C28H33N9O9/c1-14(38)24(36-27(43)20(10-16-11-31-13-33-16)35-26(42)17-4-2-3-5-18(17)29)28(44)32-12-23(40)34-19(25(30)41)8-15-6-7-22(39)21(9-15)37(45)46/h2-7,9,11,13-14,19-20,24,38-39H,8,10,12,29H2,1H3,(H2,30,41)(H,31,33)(H,32,44)(H,34,40)(H,35,42)(H,36,43)/t14-,19+,20+,24+/m1/s1
• InChIKey: DZCJJZFOZHRRGH-AJQRVKNESA-N
• XLogP: -1.86
• TPSA: 297.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide (CID 44590087) is 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O.

What is the InChIKey of 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?

The InChIKey is DZCJJZFOZHRRGH-AJQRVKNESA-N. The full InChI is InChI=1S/C28H33N9O9/c1-14(38)24(36-27(43)20(10-16-11-31-13-33-16)35-26(42)17-4-2-3-5-18(17)29)28(44)32-12-23(40)34-19(25(30)41)8-15-6-7-22(39)21(9-15)37(45)46/h2-7,9,11,13-14,19-20,24,38-39H,8,10,12,29H2,1H3,(H2,30,41)(H,31,33)(H,32,44)(H,34,40)(H,35,42)(H,36,43)/t14-,19+,20+,24+/m1/s1.

What are the key properties of 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide?

2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 639.63 g/mol, XLogP of -1.86, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 44590087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).