(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide

C31H46N6O6 — CID 155524975

IUPAC(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C31H46N6O6/c1-21-10-12-22(13-11-21)17-32-28(40)25-19-42-14-8-6-7-9-15-43-30-23(18-34-37(30)5)27(39)35-24(29(41)36-25)16-26(38)33-20-31(2,3)4/h10-13,18,24-25H,6-9,14-17,19-20H2,1-5H3,(H,32,40)(H,33,38)(H,35,39)(H,36,41)/t24-,25-/m0/s1
InChIKeyUUMRRQQFYWWIJF-DQEYMECFSA-N
MW598.75 g/mol
LogP2.15
Rot. Bonds6

About (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide

(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide (PubChem CID 155524975) has the molecular formula C31H46N6O6 and a molecular weight of 598.75 g/mol. Its IUPAC name is (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide.

Molecular Properties

Compound Name(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide
PubChem CID155524975
Molecular FormulaC31H46N6O6
Molecular Weight598.75 g/mol
Exact Mass598.35
IUPAC Name(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
InChIInChI=1S/C31H46N6O6/c1-21-10-12-22(13-11-21)17-32-28(40)25-19-42-14-8-6-7-9-15-43-30-23(18-34-37(30)5)27(39)35-24(29(41)36-25)16-26(38)33-20-31(2,3)4/h10-13,18,24-25H,6-9,14-17,19-20H2,1-5H3,(H,32,40)(H,33,38)(H,35,39)(H,36,41)/t24-,25-/m0/s1
InChIKeyUUMRRQQFYWWIJF-DQEYMECFSA-N
XLogP2.15
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.75
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-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]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide?
The IUPAC name of (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide (CID 155524975) is (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide.
What is the SMILES notation for (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide?
The canonical SMILES for (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide is Cc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=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]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide?
The InChIKey is UUMRRQQFYWWIJF-DQEYMECFSA-N. The full InChI is InChI=1S/C31H46N6O6/c1-21-10-12-22(13-11-21)17-32-28(40)25-19-42-14-8-6-7-9-15-43-30-23(18-34-37(30)5)27(39)35-24(29(41)36-25)16-26(38)33-20-31(2,3)4/h10-13,18,24-25H,6-9,14-17,19-20H2,1-5H3,(H,32,40)(H,33,38)(H,35,39)(H,36,41)/t24-,25-/m0/s1.
What are the key properties of (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide?
(11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S)-14-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-20-methyl-N-[(4-methylphenyl)methyl]-13,16-dioxo-2,9-dioxa-12,15,19,20-tetrazabicyclo[15.3.0]icosa-1(17),18-diene-11-carboxamide is sourced from PubChem (CID 155524975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).