methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate

C31H26ClN9O4 — CID 89273818

IUPACmethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C31H26ClN9O4/c1-45-31(44)36-23-8-9-24-21(14-23)15-34-30(43)19-4-2-18(3-5-19)12-25(29-33-16-26(24)38-29)37-28(42)11-6-20-13-22(32)7-10-27(20)41-17-35-39-40-41/h2-11,13-14,16-17,25H,12,15H2,1H3,(H,33,38)(H,34,43)(H,36,44)(H,37,42)/b11-6+/t25-/m0/s1
InChIKeyKCMUDVVXFUANFJ-DIPILFDCSA-N
MW624.06 g/mol
LogP4.24
Rot. Bonds5

About methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate (PubChem CID 89273818) has the molecular formula C31H26ClN9O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate
PubChem CID89273818
Molecular FormulaC31H26ClN9O4
Molecular Weight624.06 g/mol
Exact Mass623.18
IUPAC Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C31H26ClN9O4/c1-45-31(44)36-23-8-9-24-21(14-23)15-34-30(43)19-4-2-18(3-5-19)12-25(29-33-16-26(24)38-29)37-28(42)11-6-20-13-22(32)7-10-27(20)41-17-35-39-40-41/h2-11,13-14,16-17,25H,12,15H2,1H3,(H,33,38)(H,34,43)(H,36,44)(H,37,42)/b11-6+/t25-/m0/s1
InChIKeyKCMUDVVXFUANFJ-DIPILFDCSA-N
XLogP4.24
TPSA168.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate (CID 89273818) is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate?
The InChIKey is KCMUDVVXFUANFJ-DIPILFDCSA-N. The full InChI is InChI=1S/C31H26ClN9O4/c1-45-31(44)36-23-8-9-24-21(14-23)15-34-30(43)19-4-2-18(3-5-19)12-25(29-33-16-26(24)38-29)37-28(42)11-6-20-13-22(32)7-10-27(20)41-17-35-39-40-41/h2-11,13-14,16-17,25H,12,15H2,1H3,(H,33,38)(H,34,43)(H,36,44)(H,37,42)/b11-6+/t25-/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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate?
methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate has a molecular weight of 624.06 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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]-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4,6,8(13),9,11,17(21),18-octaen-11-yl]carbamate is sourced from PubChem (CID 89273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).