methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate

C33H31ClN8O3 — CID 89273820

IUPACmethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCCCc1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C33H31ClN8O3/c1-45-33(44)37-26-12-13-27-23(18-26)5-3-2-4-21-6-8-22(9-7-21)16-28(32-35-19-29(27)39-32)38-31(43)15-10-24-17-25(34)11-14-30(24)42-20-36-40-41-42/h6-15,17-20,28H,2-5,16H2,1H3,(H,35,39)(H,37,44)(H,38,43)/b15-10+/t28-/m0/s1
InChIKeyXEKAKHSPWFHNNZ-FCPABOFRSA-N
MW623.12 g/mol
LogP5.88
Rot. Bonds5

About methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate (PubChem CID 89273820) has the molecular formula C33H31ClN8O3 and a molecular weight of 623.12 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
PubChem CID89273820
Molecular FormulaC33H31ClN8O3
Molecular Weight623.12 g/mol
Exact Mass622.22
IUPAC Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CCCCc1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C33H31ClN8O3/c1-45-33(44)37-26-12-13-27-23(18-26)5-3-2-4-21-6-8-22(9-7-21)16-28(32-35-19-29(27)39-32)38-31(43)15-10-24-17-25(34)11-14-30(24)42-20-36-40-41-42/h6-15,17-20,28H,2-5,16H2,1H3,(H,35,39)(H,37,44)(H,38,43)/b15-10+/t28-/m0/s1
InChIKeyXEKAKHSPWFHNNZ-FCPABOFRSA-N
XLogP5.88
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.12
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?
The IUPAC name of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate (CID 89273820) is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CCCCc1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?
The InChIKey is XEKAKHSPWFHNNZ-FCPABOFRSA-N. The full InChI is InChI=1S/C33H31ClN8O3/c1-45-33(44)37-26-12-13-27-23(18-26)5-3-2-4-21-6-8-22(9-7-21)16-28(32-35-19-29(27)39-32)38-31(43)15-10-24-17-25(34)11-14-30(24)42-20-36-40-41-42/h6-15,17-20,28H,2-5,16H2,1H3,(H,35,39)(H,37,44)(H,38,43)/b15-10+/t28-/m0/s1.
What are the key properties of methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate?
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5,23-diazatetracyclo[16.2.2.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate is sourced from PubChem (CID 89273820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).