benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

C54H75N7O13 — CID 88597793

About benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 88597793) has the molecular formula C54H75N7O13 and a molecular weight of 1030.23 g/mol. Its IUPAC name is benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 88597793
• Molecular Formula: C54H75N7O13
• Molecular Weight: 1030.23 g/mol
• Exact Mass: 1029.54
• IUPAC Name: benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.CC(C)C[C@H](N)[C@H](CC(=O)OCc1ccccc1)OC(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C30H43N5O9.C24H32N2O4/c1-29(2,3)43-27(39)34-23(16-21-17-35(19-33-21)28(40)44-30(4,5)6)25(37)42-24(36)22(31)14-10-11-15-32-26(38)41-18-20-12-8-7-9-13-20;1-17(2)13-20(25)22(15-23(27)29-16-19-11-7-4-8-12-19)30-24(28)21(26)14-18-9-5-3-6-10-18/h7-9,12-13,17,19,22-23H,10-11,14-16,18,31H2,1-6H3,(H,32,38)(H,34,39);3-12,17,20-22H,13-16,25-26H2,1-2H3/t22-,23-;20-,21-,22-/m00/s1
• InChIKey: CNOOTDLWDPKPOC-HEHFBMTMSA-N
• XLogP: 6.57
• TPSA: 294.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.23
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 88597793) is benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.CC(C)C[C@H](N)[C@H](CC(=O)OCc1ccccc1)OC(=O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is CNOOTDLWDPKPOC-HEHFBMTMSA-N. The full InChI is InChI=1S/C30H43N5O9.C24H32N2O4/c1-29(2,3)43-27(39)34-23(16-21-17-35(19-33-21)28(40)44-30(4,5)6)25(37)42-24(36)22(31)14-10-11-15-32-26(38)41-18-20-12-8-7-9-13-20;1-17(2)13-20(25)22(15-23(27)29-16-19-11-7-4-8-12-19)30-24(28)21(26)14-18-9-5-3-6-10-18/h7-9,12-13,17,19,22-23H,10-11,14-16,18,31H2,1-6H3,(H,32,38)(H,34,39);3-12,17,20-22H,13-16,25-26H2,1-2H3/t22-,23-;20-,21-,22-/m00/s1.

What are the key properties of benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 1030.23 g/mol, XLogP of 6.57, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S)-4-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxy-6-methylheptanoate;tert-butyl 4-[(2S)-3-[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 88597793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).