methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate

C33H31ClN8O3 — CID 123374899

About methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate

methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate (PubChem CID 123374899) has the molecular formula C33H31ClN8O3 and a molecular weight of 623.12 g/mol. Its IUPAC name is methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
• PubChem CID: 123374899
• Molecular Formula: C33H31ClN8O3
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.22
• IUPAC Name: methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CCCCc1cccc(c1)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
• InChI: InChI=1S/C33H31ClN8O3/c1-45-33(44)37-26-11-12-27-23(18-26)8-3-2-5-21-6-4-7-22(15-21)16-28(32-35-19-29(27)39-32)38-31(43)14-9-24-17-25(34)10-13-30(24)42-20-36-40-41-42/h4,6-7,9-15,17-20,28H,2-3,5,8,16H2,1H3,(H,35,39)(H,37,44)(H,38,43)/t28-/m0/s1
• InChIKey: BQPRPFLNFRXZHF-NDEPHWFRSA-N
• XLogP: 5.88
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?

The IUPAC name of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate (CID 123374899) is methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCCCc1cccc(c1)C[C@H](NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?

The InChIKey is BQPRPFLNFRXZHF-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H31ClN8O3/c1-45-33(44)37-26-11-12-27-23(18-26)8-3-2-5-21-6-4-7-22(15-21)16-28(32-35-19-29(27)39-32)38-31(43)14-9-24-17-25(34)10-13-30(24)42-20-36-40-41-42/h4,6-7,9-15,17-20,28H,2-3,5,8,16H2,1H3,(H,35,39)(H,37,44)(H,38,43)/t28-/m0/s1.

What are the key properties of methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?

methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate has a molecular weight of 623.12 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-5,23-diazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate is sourced from PubChem (CID 123374899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).