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

C31H43N7O7 — CID 127043114

IUPACmethyl (9S,12S,15S)-12-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C31H43N7O7/c1-44-30(42)24-13-14-27(39)32-15-8-16-38-19-23(36-37-38)18-26(35-31(43)45-20-22-11-6-3-7-12-22)29(41)34-25(28(40)33-24)17-21-9-4-2-5-10-21/h3,6-7,11-12,19,21,24-26H,2,4-5,8-10,13-18,20H2,1H3,(H,32,39)(H,33,40)(H,34,41)(H,35,43)/t24-,25-,26-/m0/s1
InChIKeyRTNNFOLLNSBDPZ-GSDHBNRESA-N
MW625.73 g/mol
LogP1.53
Rot. Bonds6

About methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 127043114) has the molecular formula C31H43N7O7 and a molecular weight of 625.73 g/mol. Its IUPAC name is methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate
PubChem CID127043114
Molecular FormulaC31H43N7O7
Molecular Weight625.73 g/mol
Exact Mass625.32
IUPAC Namemethyl (9S,12S,15S)-12-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C31H43N7O7/c1-44-30(42)24-13-14-27(39)32-15-8-16-38-19-23(36-37-38)18-26(35-31(43)45-20-22-11-6-3-7-12-22)29(41)34-25(28(40)33-24)17-21-9-4-2-5-10-21/h3,6-7,11-12,19,21,24-26H,2,4-5,8-10,13-18,20H2,1H3,(H,32,39)(H,33,40)(H,34,41)(H,35,43)/t24-,25-,26-/m0/s1
InChIKeyRTNNFOLLNSBDPZ-GSDHBNRESA-N
XLogP1.53
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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

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Frequently Asked Questions

What is the IUPAC name of methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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-(cyclohexylmethyl)-6,11,14-trioxo-15-(phenylmethoxycarbonylamino)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-diene-9-carboxylate (CID 127043114) is methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N1.
What is the InChIKey of methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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 RTNNFOLLNSBDPZ-GSDHBNRESA-N. The full InChI is InChI=1S/C31H43N7O7/c1-44-30(42)24-13-14-27(39)32-15-8-16-38-19-23(36-37-38)18-26(35-31(43)45-20-22-11-6-3-7-12-22)29(41)34-25(28(40)33-24)17-21-9-4-2-5-10-21/h3,6-7,11-12,19,21,24-26H,2,4-5,8-10,13-18,20H2,1H3,(H,32,39)(H,33,40)(H,34,41)(H,35,43)/t24-,25-,26-/m0/s1.
What are the key properties of methyl (9S,12S,15S)-12-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 625.73 g/mol, XLogP of 1.53, 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-(cyclohexylmethyl)-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 127043114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).