(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide

C32H48N6O5 — CID 155548940

IUPAC(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3nccn3CCCCCCCO[C@H]2C)cc1
InChIInChI=1S/C32H48N6O5/c1-22-11-13-24(14-12-22)20-34-30(41)27-23(2)43-18-10-8-6-7-9-16-38-17-15-33-28(38)31(42)36-25(29(40)37-27)19-26(39)35-21-32(3,4)5/h11-15,17,23,25,27H,6-10,16,18-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t23-,25-,27-/m0/s1
InChIKeyKLUSDZKUWBUTCR-RMDSEJHCSA-N
MW596.77 g/mol
LogP3.01
Rot. Bonds6

About (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide

(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide (PubChem CID 155548940) has the molecular formula C32H48N6O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide.

Molecular Properties

Compound Name(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
PubChem CID155548940
Molecular FormulaC32H48N6O5
Molecular Weight596.77 g/mol
Exact Mass596.37
IUPAC Name(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3nccn3CCCCCCCO[C@H]2C)cc1
InChIInChI=1S/C32H48N6O5/c1-22-11-13-24(14-12-22)20-34-30(41)27-23(2)43-18-10-8-6-7-9-16-38-17-15-33-28(38)31(42)36-25(29(40)37-27)19-26(39)35-21-32(3,4)5/h11-15,17,23,25,27H,6-10,16,18-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t23-,25-,27-/m0/s1
InChIKeyKLUSDZKUWBUTCR-RMDSEJHCSA-N
XLogP3.01
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide with MolForge

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Related Compounds

(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14,17-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
CID 155510759
(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
CID 155510675
(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
CID 155515463
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Frequently Asked Questions

What is the IUPAC name of (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The IUPAC name of (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide (CID 155548940) is (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide.
What is the SMILES notation for (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The canonical SMILES for (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide is Cc1ccc(CNC(=O)[C@H]2NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c3nccn3CCCCCCCO[C@H]2C)cc1.
What is the InChIKey of (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
The InChIKey is KLUSDZKUWBUTCR-RMDSEJHCSA-N. The full InChI is InChI=1S/C32H48N6O5/c1-22-11-13-24(14-12-22)20-34-30(41)27-23(2)43-18-10-8-6-7-9-16-38-17-15-33-28(38)31(42)36-25(29(40)37-27)19-26(39)35-21-32(3,4)5/h11-15,17,23,25,27H,6-10,16,18-21H2,1-5H3,(H,34,41)(H,35,39)(H,36,42)(H,37,40)/t23-,25-,27-/m0/s1.
What are the key properties of (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide?
(10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-10-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-9-oxa-1,12,15,18-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide is sourced from PubChem (CID 155548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).