methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C35H49N5O8 — CID 126687950

IUPACmethyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2C)[C@H](N(C)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C35H49N5O8/c1-20-12-14-23-19-24(20)25-17-22(13-15-28(25)46-7)18-27(33(44)47-8)39-30(41)21(2)38-31(42)29(23)40(6)32(43)26(36)11-9-10-16-37-34(45)48-35(3,4)5/h12-15,17,19,21,26-27,29H,9-11,16,18,36H2,1-8H3,(H,37,45)(H,38,42)(H,39,41)/t21-,26-,27-,29-/m0/s1
InChIKeyCIBTYYMDZIGGMG-GKAKSEEVSA-N
MW667.80 g/mol
LogP2.91
Rot. Bonds9

About methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 126687950) has the molecular formula C35H49N5O8 and a molecular weight of 667.80 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
PubChem CID126687950
Molecular FormulaC35H49N5O8
Molecular Weight667.80 g/mol
Exact Mass667.36
IUPAC Namemethyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2C)[C@H](N(C)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C35H49N5O8/c1-20-12-14-23-19-24(20)25-17-22(13-15-28(25)46-7)18-27(33(44)47-8)39-30(41)21(2)38-31(42)29(23)40(6)32(43)26(36)11-9-10-16-37-34(45)48-35(3,4)5/h12-15,17,19,21,26-27,29H,9-11,16,18,36H2,1-8H3,(H,37,45)(H,38,42)(H,39,41)/t21-,26-,27-,29-/m0/s1
InChIKeyCIBTYYMDZIGGMG-GKAKSEEVSA-N
XLogP2.91
TPSA178.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 126687950) is methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.
What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2C)[C@H](N(C)C(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
The InChIKey is CIBTYYMDZIGGMG-GKAKSEEVSA-N. The full InChI is InChI=1S/C35H49N5O8/c1-20-12-14-23-19-24(20)25-17-22(13-15-28(25)46-7)18-27(33(44)47-8)39-30(41)21(2)38-31(42)29(23)40(6)32(43)26(36)11-9-10-16-37-34(45)48-35(3,4)5/h12-15,17,19,21,26-27,29H,9-11,16,18,36H2,1-8H3,(H,37,45)(H,38,42)(H,39,41)/t21-,26-,27-,29-/m0/s1.
What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?
methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 667.80 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,11S,14S)-14-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11,18-dimethyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 126687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).