(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide

C32H48N6O5 — CID 155551071

IUPAC(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCCc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C32H48N6O5/c1-22-12-14-23(15-13-22)18-33-30(41)26-20-43-16-10-8-6-7-9-11-27-24(19-35-38(27)5)29(40)36-25(31(42)37-26)17-28(39)34-21-32(2,3)4/h12-15,19,25-26H,6-11,16-18,20-21H2,1-5H3,(H,33,41)(H,34,39)(H,36,40)(H,37,42)/t25-,26-/m0/s1
InChIKeyVYZYAEPKILNKBY-UIOOFZCWSA-N
MW596.77 g/mol
LogP2.70
Rot. Bonds6

About (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide

(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide (PubChem CID 155551071) has the molecular formula C32H48N6O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide.

Molecular Properties

Compound Name(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide
PubChem CID155551071
Molecular FormulaC32H48N6O5
Molecular Weight596.77 g/mol
Exact Mass596.37
IUPAC Name(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCCc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C32H48N6O5/c1-22-12-14-23(15-13-22)18-33-30(41)26-20-43-16-10-8-6-7-9-11-27-24(19-35-38(27)5)29(40)36-25(31(42)37-26)17-28(39)34-21-32(2,3)4/h12-15,19,25-26H,6-11,16-18,20-21H2,1-5H3,(H,33,41)(H,34,39)(H,36,40)(H,37,42)/t25-,26-/m0/s1
InChIKeyVYZYAEPKILNKBY-UIOOFZCWSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide?
The IUPAC name of (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide (CID 155551071) is (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide.
What is the SMILES notation for (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide?
The canonical SMILES for (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide is Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1.
What is the InChIKey of (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide?
The InChIKey is VYZYAEPKILNKBY-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H48N6O5/c1-22-12-14-23(15-13-22)18-33-30(41)26-20-43-16-10-8-6-7-9-11-27-24(19-35-38(27)5)29(40)36-25(31(42)37-26)17-28(39)34-21-32(2,3)4/h12-15,19,25-26H,6-11,16-18,20-21H2,1-5H3,(H,33,41)(H,34,39)(H,36,40)(H,37,42)/t25-,26-/m0/s1.
What are the key properties of (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide?
(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide is sourced from PubChem (CID 155551071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).