[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C45H61F2N7O12 — CID 59753468

IUPAC[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@@H]1NC(=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/C2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H61F2N7O12/c1-26-40(59)54-18-10-14-34(54)43(62)65-24-32(51-38(57)31(21-28-19-29(46)22-30(47)20-28)50-36(55)16-15-27-11-7-6-8-12-27)41(60)53-17-9-13-33(53)42(61)52(5)35(39(58)49-26)25-64-37(56)23-48-44(63)66-45(2,3)4/h15-16,19-20,22,26-27,31-35H,6-14,17-18,21,23-25H2,1-5H3,(H,48,63)(H,49,58)(H,50,55)(H,51,57)/b16-15+/t26-,31-,32-,33-,34-,35-/m0/s1
InChIKeyDLCKVGDSYUVLRQ-UVUGGJPWSA-N
MW930.02 g/mol
LogP1.55
Rot. Bonds11

About [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 59753468) has the molecular formula C45H61F2N7O12 and a molecular weight of 930.02 g/mol. Its IUPAC name is [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID59753468
Molecular FormulaC45H61F2N7O12
Molecular Weight930.02 g/mol
Exact Mass929.43
IUPAC Name[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[C@@H]1NC(=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/C2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H61F2N7O12/c1-26-40(59)54-18-10-14-34(54)43(62)65-24-32(51-38(57)31(21-28-19-29(46)22-30(47)20-28)50-36(55)16-15-27-11-7-6-8-12-27)41(60)53-17-9-13-33(53)42(61)52(5)35(39(58)49-26)25-64-37(56)23-48-44(63)66-45(2,3)4/h15-16,19-20,22,26-27,31-35H,6-14,17-18,21,23-25H2,1-5H3,(H,48,63)(H,49,58)(H,50,55)(H,51,57)/b16-15+/t26-,31-,32-,33-,34-,35-/m0/s1
InChIKeyDLCKVGDSYUVLRQ-UVUGGJPWSA-N
XLogP1.55
TPSA239.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.02
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 59753468) is [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[C@@H]1NC(=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)/C=C/C2CCCCC2)COC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is DLCKVGDSYUVLRQ-UVUGGJPWSA-N. The full InChI is InChI=1S/C45H61F2N7O12/c1-26-40(59)54-18-10-14-34(54)43(62)65-24-32(51-38(57)31(21-28-19-29(46)22-30(47)20-28)50-36(55)16-15-27-11-7-6-8-12-27)41(60)53-17-9-13-33(53)42(61)52(5)35(39(58)49-26)25-64-37(56)23-48-44(63)66-45(2,3)4/h15-16,19-20,22,26-27,31-35H,6-14,17-18,21,23-25H2,1-5H3,(H,48,63)(H,49,58)(H,50,55)(H,51,57)/b16-15+/t26-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 930.02 g/mol, XLogP of 1.55, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,13S,16S,19S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 59753468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).