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

C29H44N4O5S — CID 71002777

IUPAC(1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](N(CC2CC2)CC2CC2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C29H44N4O5S/c34-26-24-9-6-16-33(24)27(35)25(32(18-20-10-11-20)19-21-12-13-21)8-5-3-1-2-4-7-22-17-29(22,30-26)28(36)31-39(37,38)23-14-15-23/h4,7,20-25H,1-3,5-6,8-19H2,(H,30,34)(H,31,36)/b7-4-/t22-,24+,25+,29-/m1/s1
InChIKeyGZJRVVPHRNKPDO-XJDAPBMLSA-N
MW560.76 g/mol
LogP2.47
Rot. Bonds8

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

(1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 71002777) has the molecular formula C29H44N4O5S and a molecular weight of 560.76 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-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)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID71002777
Molecular FormulaC29H44N4O5S
Molecular Weight560.76 g/mol
Exact Mass560.30
IUPAC Name(1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESO=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](N(CC2CC2)CC2CC2)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C29H44N4O5S/c34-26-24-9-6-16-33(24)27(35)25(32(18-20-10-11-20)19-21-12-13-21)8-5-3-1-2-4-7-22-17-29(22,30-26)28(36)31-39(37,38)23-14-15-23/h4,7,20-25H,1-3,5-6,8-19H2,(H,30,34)(H,31,36)/b7-4-/t22-,24+,25+,29-/m1/s1
InChIKeyGZJRVVPHRNKPDO-XJDAPBMLSA-N
XLogP2.47
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,6R,7Z,14S)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554302
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 70318937
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828360
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-14-[[2-(4-methylphenyl)acetyl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 58828357
tert-butyl N-[(1S,4R,6R,7Z)-4-(cyclopropylsulfonylcarbamoyl)-2,17-dioxo-3,18-diazatricyclo[16.3.0.04,6]henicos-7-en-16-yl]carbamate
CID 58828375
(4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59554395
(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 143401201
(7Z)-14-[2-amino-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140556380
[(3S)-oxolan-3-yl] N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71033223
N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 122490450
14-amino-N-cyclobutylsulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 123528557
N-cyclopropylsulfonyl-2,15-dioxo-14-[(4-phenyl-1,3-thiazol-2-yl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91308642

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-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)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 71002777) is (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-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)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-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)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](N(CC2CC2)CC2CC2)C(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is GZJRVVPHRNKPDO-XJDAPBMLSA-N. The full InChI is InChI=1S/C29H44N4O5S/c34-26-24-9-6-16-33(24)27(35)25(32(18-20-10-11-20)19-21-12-13-21)8-5-3-1-2-4-7-22-17-29(22,30-26)28(36)31-39(37,38)23-14-15-23/h4,7,20-25H,1-3,5-6,8-19H2,(H,30,34)(H,31,36)/b7-4-/t22-,24+,25+,29-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 560.76 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S)-14-[bis(cyclopropylmethyl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 71002777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).