2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate

C43H54N6O7Si — CID 102021983

IUPAC2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
SMILESCc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)OCC[Si](C)(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C43H54N6O7Si/c1-28-14-8-10-19-33(28)47-42(53)44-21-13-12-17-30(24-38(50)55-22-23-57(2,3)4)45-40(51)37-25-32-31-18-9-11-20-34(31)46-39(32)36-26-35(41(52)49(36)37)48-43(54)56-27-29-15-6-5-7-16-29/h5-11,14-16,18-20,30,35-37,46H,12-13,17,21-27H2,1-4H3,(H,45,51)(H,48,54)(H2,44,47,53)/t30-,35-,36+,37-/m0/s1
InChIKeyUCIIMPFLDPWFQT-BPFJHAATSA-N
MW795.03 g/mol
LogP6.72
Rot. Bonds16

About 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate

2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate (PubChem CID 102021983) has the molecular formula C43H54N6O7Si and a molecular weight of 795.03 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
PubChem CID102021983
Molecular FormulaC43H54N6O7Si
Molecular Weight795.03 g/mol
Exact Mass794.38
IUPAC Name2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
SMILESCc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)OCC[Si](C)(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C43H54N6O7Si/c1-28-14-8-10-19-33(28)47-42(53)44-21-13-12-17-30(24-38(50)55-22-23-57(2,3)4)45-40(51)37-25-32-31-18-9-11-20-34(31)46-39(32)36-26-35(41(52)49(36)37)48-43(54)56-27-29-15-6-5-7-16-29/h5-11,14-16,18-20,30,35-37,46H,12-13,17,21-27H2,1-4H3,(H,45,51)(H,48,54)(H2,44,47,53)/t30-,35-,36+,37-/m0/s1
InChIKeyUCIIMPFLDPWFQT-BPFJHAATSA-N
XLogP6.72
TPSA170.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.03
LogP ≤ 56.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 10835860
tert-butyl N-[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]carbamate
CID 11548270
2-trimethylsilylethyl (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
CID 101056220
methyl (2S)-2-[[(2R,5R,11bS)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 11629126
tert-butyl N-[(2S)-1-[[(2S,5S,11bR)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11707484
benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate
CID 25188215
benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
CID 16738167
2-trimethylsilylethyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 20626808
methyl (2R,5R,8S)-4-acetyl-5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-6-oxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 71482879
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoate
CID 10079589
(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 92508457
1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 11305832

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?
The IUPAC name of 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate (CID 102021983) is 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?
The canonical SMILES for 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate is Cc1ccccc1NC(=O)NCCCC[C@@H](CC(=O)OCC[Si](C)(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?
The InChIKey is UCIIMPFLDPWFQT-BPFJHAATSA-N. The full InChI is InChI=1S/C43H54N6O7Si/c1-28-14-8-10-19-33(28)47-42(53)44-21-13-12-17-30(24-38(50)55-22-23-57(2,3)4)45-40(51)37-25-32-31-18-9-11-20-34(31)46-39(32)36-26-35(41(52)49(36)37)48-43(54)56-27-29-15-6-5-7-16-29/h5-11,14-16,18-20,30,35-37,46H,12-13,17,21-27H2,1-4H3,(H,45,51)(H,48,54)(H2,44,47,53)/t30-,35-,36+,37-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate?
2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate has a molecular weight of 795.03 g/mol, XLogP of 6.72, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate is sourced from PubChem (CID 102021983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).