(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C34H42N4O7S2 — CID 24983741

IUPAC(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Sc3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C34H42N4O7S2/c1-45-21-30(39)35-27-14-6-4-2-3-5-12-23-19-34(23,33(42)37-47(43,44)25-16-17-25)36-31(40)28-18-24(20-38(28)32(27)41)46-29-15-9-11-22-10-7-8-13-26(22)29/h5,7-13,15,23-25,27-28H,2-4,6,14,16-21H2,1H3,(H,35,39)(H,36,40)(H,37,42)/b12-5-/t23-,24-,27+,28+,34-/m1/s1
InChIKeyWRTMWPCFDDLSHY-SGYZEDFXSA-N
MW682.87 g/mol
LogP3.04
Rot. Bonds8

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 24983741) has the molecular formula C34H42N4O7S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID24983741
Molecular FormulaC34H42N4O7S2
Molecular Weight682.87 g/mol
Exact Mass682.25
IUPAC Name(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Sc3cccc4ccccc34)CN2C1=O
InChIInChI=1S/C34H42N4O7S2/c1-45-21-30(39)35-27-14-6-4-2-3-5-12-23-19-34(23,33(42)37-47(43,44)25-16-17-25)36-31(40)28-18-24(20-38(28)32(27)41)46-29-15-9-11-22-10-7-8-13-26(22)29/h5,7-13,15,23-25,27-28H,2-4,6,14,16-21H2,1H3,(H,35,39)(H,36,40)(H,37,42)/b12-5-/t23-,24-,27+,28+,34-/m1/s1
InChIKeyWRTMWPCFDDLSHY-SGYZEDFXSA-N
XLogP3.04
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.87
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995
cyclopentyl N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(Z)-(2-methoxy-1-phenylethylidene)amino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 25009415
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 46840878
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(1,3-benzothiazole-2-carbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949834
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-benzamido-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949787
naphthalen-1-ylmethyl (1S,4S,7E,14S)-14-(cyclopropyloxycarbonylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-19-carboxylate
CID 25134639
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 156758066
cyclobutyl N-[(1S,7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(4-naphthalen-1-yl-6-oxopyridazin-1-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24826884
tert-butyl N-[(7Z)-18-isoquinolin-1-yloxy-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 68751774

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 24983741) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COCC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Sc3cccc4ccccc34)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is WRTMWPCFDDLSHY-SGYZEDFXSA-N. The full InChI is InChI=1S/C34H42N4O7S2/c1-45-21-30(39)35-27-14-6-4-2-3-5-12-23-19-34(23,33(42)37-47(43,44)25-16-17-25)36-31(40)28-18-24(20-38(28)32(27)41)46-29-15-9-11-22-10-7-8-13-26(22)29/h5,7-13,15,23-25,27-28H,2-4,6,14,16-21H2,1H3,(H,35,39)(H,36,40)(H,37,42)/b12-5-/t23-,24-,27+,28+,34-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 682.87 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-methoxyacetyl)amino]-18-naphthalen-1-ylsulfanyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 24983741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).