methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

C30H31ClN10O5 — CID 139208073

About methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (PubChem CID 139208073) has the molecular formula C30H31ClN10O5 and a molecular weight of 647.10 g/mol. Its IUPAC name is methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
• PubChem CID: 139208073
• Molecular Formula: C30H31ClN10O5
• Molecular Weight: 647.10 g/mol
• Exact Mass: 646.22
• IUPAC Name: methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(C(N)=O)C(C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C30H31ClN10O5/c1-16-4-3-5-21(36-25(42)11-6-17-12-18(31)7-10-24(17)41-15-34-39-40-41)28-33-14-23(37-28)20-9-8-19(35-30(45)46-2)13-22(20)38-29(44)26(16)27(32)43/h6-16,21,26H,3-5H2,1-2H3,(H2,32,43)(H,33,37)(H,35,45)(H,36,42)(H,38,44)/b11-6+/t16?,21-,26?/m0/s1
• InChIKey: XWGVGNPNWPCPOH-RAGKUDBRSA-N
• XLogP: 3.61
• TPSA: 211.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.10
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (CID 139208073) is methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C(N)=O)C(C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The InChIKey is XWGVGNPNWPCPOH-RAGKUDBRSA-N. The full InChI is InChI=1S/C30H31ClN10O5/c1-16-4-3-5-21(36-25(42)11-6-17-12-18(31)7-10-24(17)41-15-34-39-40-41)28-33-14-23(37-28)20-9-8-19(35-30(45)46-2)13-22(20)38-29(44)26(16)27(32)43/h6-16,21,26H,3-5H2,1-2H3,(H2,32,43)(H,33,37)(H,35,45)(H,36,42)(H,38,44)/b11-6+/t16?,21-,26?/m0/s1.

What are the key properties of methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 647.10 g/mol, XLogP of 3.61, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(15S)-10-carbamoyl-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 139208073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).