(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

C31H46N6O5 — CID 155515463

IUPAC(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
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C31H46N6O5/c1-22-10-12-23(13-11-22)19-33-28(39)25-20-42-17-9-7-5-6-8-15-37-16-14-32-27(37)30(41)35-24(29(40)36-25)18-26(38)34-21-31(2,3)4/h10-14,16,24-25H,5-9,15,17-21H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-/m0/s1
InChIKeySRKZSDFHGYHOFA-DQEYMECFSA-N
MW582.75 g/mol
LogP2.62
Rot. Bonds6

About (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

(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 (PubChem CID 155515463) has the molecular formula C31H46N6O5 and a molecular weight of 582.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155515463
Molecular FormulaC31H46N6O5
Molecular Weight582.75 g/mol
Exact Mass582.35
IUPAC Name(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
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C31H46N6O5/c1-22-10-12-23(13-11-22)19-33-28(39)25-20-42-17-9-7-5-6-8-15-37-16-14-32-27(37)30(41)35-24(29(40)36-25)18-26(38)34-21-31(2,3)4/h10-14,16,24-25H,5-9,15,17-21H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-/m0/s1
InChIKeySRKZSDFHGYHOFA-DQEYMECFSA-N
XLogP2.62
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CNC(=O)[C@@H]2COCCCCCCCn3ccnc3C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is SRKZSDFHGYHOFA-DQEYMECFSA-N. The full InChI is InChI=1S/C31H46N6O5/c1-22-10-12-23(13-11-22)19-33-28(39)25-20-42-17-9-7-5-6-8-15-37-16-14-32-27(37)30(41)35-24(29(40)36-25)18-26(38)34-21-31(2,3)4/h10-14,16,24-25H,5-9,15,17-21H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)(H,36,40)/t24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155515463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).