methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate

C30H41N7O7 — CID 127043113

IUPACmethyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C30H41N7O7/c1-43-29(41)23-12-13-26(38)31-14-15-37-18-22(35-36-37)17-25(34-30(42)44-19-21-10-6-3-7-11-21)28(40)33-24(27(39)32-23)16-20-8-4-2-5-9-20/h3,6-7,10-11,18,20,23-25H,2,4-5,8-9,12-17,19H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,34,42)/t23-,24-,25-/m0/s1
InChIKeyHOJTXXMTGRLICJ-SDHOMARFSA-N
MW611.70 g/mol
LogP1.14
Rot. Bonds6

About methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate

methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate (PubChem CID 127043113) has the molecular formula C30H41N7O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
PubChem CID127043113
Molecular FormulaC30H41N7O7
Molecular Weight611.70 g/mol
Exact Mass611.31
IUPAC Namemethyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C30H41N7O7/c1-43-29(41)23-12-13-26(38)31-14-15-37-18-22(35-36-37)17-25(34-30(42)44-19-21-10-6-3-7-11-21)28(40)33-24(27(39)32-23)16-20-8-4-2-5-9-20/h3,6-7,10-11,18,20,23-25H,2,4-5,8-9,12-17,19H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,34,42)/t23-,24-,25-/m0/s1
InChIKeyHOJTXXMTGRLICJ-SDHOMARFSA-N
XLogP1.14
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate with MolForge

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Related Compounds

3-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]propanoic acid
CID 127049869
2-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]acetic acid
CID 127050163
3-[4-[[(3S)-3-cyano-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propoxy]methyl]triazol-1-yl]propanoic acid
CID 127050164
2-[4-[[(2R)-2-cyano-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethoxy]methyl]triazol-1-yl]acetic acid
CID 127051345
benzyl N-[(9S,12S,15S)-9-formyl-12-(2-methylpropyl)-6,11,14-trioxo-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
CID 71682338
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
benzyl N-[(11S,14S,17S)-14-(cyclohexylmethyl)-11-formyl-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
CID 127043109
benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
CID 127043110
benzyl N-[(12S,15S,18S)-15-(cyclohexylmethyl)-12-formyl-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
CID 127043111
methyl (8S,11S,14S)-11-(2-methylpropyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate
CID 127043112
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
benzyl N-[(8S,11S,14S)-8-formyl-11-(2-methylpropyl)-5,10,13-trioxo-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
CID 127043300

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate?
The IUPAC name of methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate (CID 127043113) is methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate.
What is the SMILES notation for methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate?
The canonical SMILES for methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate is COC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.
What is the InChIKey of methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate?
The InChIKey is HOJTXXMTGRLICJ-SDHOMARFSA-N. The full InChI is InChI=1S/C30H41N7O7/c1-43-29(41)23-12-13-26(38)31-14-15-37-18-22(35-36-37)17-25(34-30(42)44-19-21-10-6-3-7-11-21)28(40)33-24(27(39)32-23)16-20-8-4-2-5-9-20/h3,6-7,10-11,18,20,23-25H,2,4-5,8-9,12-17,19H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,34,42)/t23-,24-,25-/m0/s1.
What are the key properties of methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate?
methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-11-(cyclohexylmethyl)-5,10,13-trioxo-14-(phenylmethoxycarbonylamino)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-diene-8-carboxylate is sourced from PubChem (CID 127043113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).