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

C27H37N7O7 — CID 127043112

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C27H37N7O7/c1-17(2)13-21-24(36)29-20(26(38)40-3)9-10-23(35)28-11-12-34-15-19(32-33-34)14-22(25(37)30-21)31-27(39)41-16-18-7-5-4-6-8-18/h4-8,15,17,20-22H,9-14,16H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,39)/t20-,21-,22-/m0/s1
InChIKeyGVUXQGGKPFYJIQ-FKBYEOEOSA-N
MW571.64 g/mol
LogP0.21
Rot. Bonds6

About 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

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 (PubChem CID 127043112) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID127043112
Molecular FormulaC27H37N7O7
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C27H37N7O7/c1-17(2)13-21-24(36)29-20(26(38)40-3)9-10-23(35)28-11-12-34-15-19(32-33-34)14-22(25(37)30-21)31-27(39)41-16-18-7-5-4-6-8-18/h4-8,15,17,20-22H,9-14,16H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,39)/t20-,21-,22-/m0/s1
InChIKeyGVUXQGGKPFYJIQ-FKBYEOEOSA-N
XLogP0.21
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CCC(=O)NCCn2cc(nn2)C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is GVUXQGGKPFYJIQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-17(2)13-21-24(36)29-20(26(38)40-3)9-10-23(35)28-11-12-34-15-19(32-33-34)14-22(25(37)30-21)31-27(39)41-16-18-7-5-4-6-8-18/h4-8,15,17,20-22H,9-14,16H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,31,39)/t20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.64 g/mol, XLogP of 0.21, 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-(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 is sourced from PubChem (CID 127043112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).