methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate

C31H25Cl2N9O4 — CID 123905005

About methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate

methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate (PubChem CID 123905005) has the molecular formula C31H25Cl2N9O4 and a molecular weight of 658.51 g/mol. Its IUPAC name is methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate
• PubChem CID: 123905005
• Molecular Formula: C31H25Cl2N9O4
• Molecular Weight: 658.51 g/mol
• Exact Mass: 657.14
• IUPAC Name: methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CNC(=O)c1cccc(c1)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C31H25Cl2N9O4/c1-46-31(45)36-22-7-8-23-20(14-22)15-34-30(44)19-4-2-3-17(11-19)12-24(29-38-27(23)28(33)39-29)37-26(43)10-5-18-13-21(32)6-9-25(18)42-16-35-40-41-42/h2-11,13-14,16,24H,12,15H2,1H3,(H,34,44)(H,36,45)(H,37,43)(H,38,39)/t24-/m0/s1
• InChIKey: WHGMZVSUGWEJDN-DEOSSOPVSA-N
• XLogP: 4.89
• TPSA: 168.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The IUPAC name of methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate (CID 123905005) is methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CNC(=O)c1cccc(c1)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The InChIKey is WHGMZVSUGWEJDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H25Cl2N9O4/c1-46-31(45)36-22-7-8-23-20(14-22)15-34-30(44)19-4-2-3-17(11-19)12-24(29-38-27(23)28(33)39-29)37-26(43)10-5-18-13-21(32)6-9-25(18)42-16-35-40-41-42/h2-11,13-14,16,24H,12,15H2,1H3,(H,34,44)(H,36,45)(H,37,43)(H,38,39)/t24-/m0/s1.

What are the key properties of methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate has a molecular weight of 658.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-6-chloro-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate is sourced from PubChem (CID 123905005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).