methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate

C31H27ClN10O4 — CID 89273817

IUPACmethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1cccc(n1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C31H27ClN10O4/c1-46-31(45)36-22-7-9-23-24(14-22)37-29(44)12-8-20-3-2-4-21(35-20)15-25(30-33-16-26(23)39-30)38-28(43)11-5-18-13-19(32)6-10-27(18)42-17-34-40-41-42/h2-7,9-11,13-14,16-17,25H,8,12,15H2,1H3,(H,33,39)(H,36,45)(H,37,44)(H,38,43)/b11-5+/t25-/m0/s1
InChIKeyYKACTOYKIYTHBY-YGGPNUISSA-N
MW639.08 g/mol
LogP4.28
Rot. Bonds5

About methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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 89273817) has the molecular formula C31H27ClN10O4 and a molecular weight of 639.08 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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 Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
PubChem CID89273817
Molecular FormulaC31H27ClN10O4
Molecular Weight639.08 g/mol
Exact Mass638.19
IUPAC Namemethyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCc1cccc(n1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C31H27ClN10O4/c1-46-31(45)36-22-7-9-23-24(14-22)37-29(44)12-8-20-3-2-4-21(35-20)15-25(30-33-16-26(23)39-30)38-28(43)11-5-18-13-19(32)6-10-27(18)42-17-34-40-41-42/h2-7,9-11,13-14,16-17,25H,8,12,15H2,1H3,(H,33,39)(H,36,45)(H,37,44)(H,38,43)/b11-5+/t25-/m0/s1
InChIKeyYKACTOYKIYTHBY-YGGPNUISSA-N
XLogP4.28
TPSA181.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.08
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]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]-15-oxo-5,14,22,23-tetrazatetracyclo[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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[16.3.1.14,7.08,13]tricosa-1(21),4,6,8(13),9,11,18(22),19-octaen-11-yl]carbamate (CID 89273817) is methyl N-[(3S)-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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)NC(=O)CCc1cccc(n1)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]-15-oxo-5,14,22,23-tetrazatetracyclo[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 YKACTOYKIYTHBY-YGGPNUISSA-N. The full InChI is InChI=1S/C31H27ClN10O4/c1-46-31(45)36-22-7-9-23-24(14-22)37-29(44)12-8-20-3-2-4-21(35-20)15-25(30-33-16-26(23)39-30)38-28(43)11-5-18-13-19(32)6-10-27(18)42-17-34-40-41-42/h2-7,9-11,13-14,16-17,25H,8,12,15H2,1H3,(H,33,39)(H,36,45)(H,37,44)(H,38,43)/b11-5+/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]-15-oxo-5,14,22,23-tetrazatetracyclo[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-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-15-oxo-5,14,22,23-tetrazatetracyclo[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 639.08 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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]-15-oxo-5,14,22,23-tetrazatetracyclo[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 89273817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).