4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)

C88H104Cl3N19O9 — CID 158378296

About 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)

4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate) (PubChem CID 158378296) has the molecular formula C88H104Cl3N19O9 and a molecular weight of 1678.28 g/mol. Its IUPAC name is 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate).

Molecular Properties

• Compound Name: 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)
• PubChem CID: 158378296
• Molecular Formula: C88H104Cl3N19O9
• Molecular Weight: 1678.28 g/mol
• Exact Mass: 1675.73
• IUPAC Name: 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)
• SMILES: COC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/2C30H35ClN6O4.C28H34ClN7O/c2*1-30(2,3)41-29(39)37-13-11-36(12-14-37)27-21-9-8-20(31)16-22(21)23(15-19-7-6-10-33-25(19)27)26(34-28(38)40-5)24-17-32-18-35(24)4;1-28(2,3)33-27(37)36-12-10-35(11-13-36)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-25(18)26)24(30)23-16-31-17-34(23)4/h2*6-10,15-18,26-27H,11-14H2,1-5H3,(H,34,38);5-9,14-17,24,26H,10-13,30H2,1-4H3,(H,33,37)/t2*26?,27-;24?,26-/m000/s1
• InChIKey: GVLZNDZALLHMES-QRWYNECDSA-N
• XLogP: 14.36
• TPSA: 295.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1678.28
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)?

The IUPAC name of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate) (CID 158378296) is 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate).

What is the SMILES notation for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)?

The canonical SMILES for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate) is COC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.COC(=O)NC(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC(C)(C)C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)?

The InChIKey is GVLZNDZALLHMES-QRWYNECDSA-N. The full InChI is InChI=1S/2C30H35ClN6O4.C28H34ClN7O/c2*1-30(2,3)41-29(39)37-13-11-36(12-14-37)27-21-9-8-20(31)16-22(21)23(15-19-7-6-10-33-25(19)27)26(34-28(38)40-5)24-17-32-18-35(24)4;1-28(2,3)33-27(37)36-12-10-35(11-13-36)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-25(18)26)24(30)23-16-31-17-34(23)4/h2*6-10,15-18,26-27H,11-14H2,1-5H3,(H,34,38);5-9,14-17,24,26H,10-13,30H2,1-4H3,(H,33,37)/t2*26?,27-;24?,26-/m000/s1.

What are the key properties of 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate)?

4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate) has a molecular weight of 1678.28 g/mol, XLogP of 14.36, 11 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-tert-butylpiperazine-1-carboxamide;bis(tert-butyl 4-[(2S)-13-chloro-10-[(methoxycarbonylamino)-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate) is sourced from PubChem (CID 158378296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).