methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate

C28H39N7O7 — CID 71682192

IUPACmethyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)NCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C28H39N7O7/c1-18(2)14-22-25(37)30-21(27(39)41-3)10-11-24(36)29-12-7-13-35-16-20(33-34-35)15-23(26(38)31-22)32-28(40)42-17-19-8-5-4-6-9-19/h4-6,8-9,16,18,21-23H,7,10-15,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,32,40)/t21-,22-,23-/m0/s1
InChIKeyVDWJZASSJLHJEJ-VABKMULXSA-N
MW585.66 g/mol
LogP0.60
Rot. Bonds6

About methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate

methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate (PubChem CID 71682192) has the molecular formula C28H39N7O7 and a molecular weight of 585.66 g/mol. Its IUPAC name is methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
PubChem CID71682192
Molecular FormulaC28H39N7O7
Molecular Weight585.66 g/mol
Exact Mass585.29
IUPAC Namemethyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)NCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C28H39N7O7/c1-18(2)14-22-25(37)30-21(27(39)41-3)10-11-24(36)29-12-7-13-35-16-20(33-34-35)15-23(26(38)31-22)32-28(40)42-17-19-8-5-4-6-9-19/h4-6,8-9,16,18,21-23H,7,10-15,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,32,40)/t21-,22-,23-/m0/s1
InChIKeyVDWJZASSJLHJEJ-VABKMULXSA-N
XLogP0.60
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate?
The IUPAC name of methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate (CID 71682192) is methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate.
What is the SMILES notation for methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate?
The canonical SMILES for methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate is COC(=O)[C@@H]1CCC(=O)NCCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate?
The InChIKey is VDWJZASSJLHJEJ-VABKMULXSA-N. The full InChI is InChI=1S/C28H39N7O7/c1-18(2)14-22-25(37)30-21(27(39)41-3)10-11-24(36)29-12-7-13-35-16-20(33-34-35)15-23(26(38)31-22)32-28(40)42-17-19-8-5-4-6-9-19/h4-6,8-9,16,18,21-23H,7,10-15,17H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,32,40)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate?
methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate has a molecular weight of 585.66 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,12S,15S)-12-(2-methylpropyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate is sourced from PubChem (CID 71682192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).