methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

C33H51N5O7S — CID 122521724

IUPACmethyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC(C(=O)OC)(C2)C3)cs1)C(C)C
InChIInChI=1S/C33H51N5O7S/c1-9-20(4)26(35-28(41)23-12-10-11-13-37(23)6)30(42)38(7)24(19(2)3)14-25(45-21(5)39)29-34-22(15-46-29)27(40)36-33-16-32(17-33,18-33)31(43)44-8/h15,19-20,23-26H,9-14,16-18H2,1-8H3,(H,35,41)(H,36,40)/t20-,23+,24+,25+,26-,32?,33?/m0/s1
InChIKeyIRGDWFMYGQSWSP-PGYVEPDASA-N
MW661.87 g/mol
LogP3.46
Rot. Bonds14

About methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 122521724) has the molecular formula C33H51N5O7S and a molecular weight of 661.87 g/mol. Its IUPAC name is methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID122521724
Molecular FormulaC33H51N5O7S
Molecular Weight661.87 g/mol
Exact Mass661.35
IUPAC Namemethyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC(C(=O)OC)(C2)C3)cs1)C(C)C
InChIInChI=1S/C33H51N5O7S/c1-9-20(4)26(35-28(41)23-12-10-11-13-37(23)6)30(42)38(7)24(19(2)3)14-25(45-21(5)39)29-34-22(15-46-29)27(40)36-33-16-32(17-33,18-33)31(43)44-8/h15,19-20,23-26H,9-14,16-18H2,1-8H3,(H,35,41)(H,36,40)/t20-,23+,24+,25+,26-,32?,33?/m0/s1
InChIKeyIRGDWFMYGQSWSP-PGYVEPDASA-N
XLogP3.46
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.87
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate (CID 122521724) is methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC23CC(C(=O)OC)(C2)C3)cs1)C(C)C.
What is the InChIKey of methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is IRGDWFMYGQSWSP-PGYVEPDASA-N. The full InChI is InChI=1S/C33H51N5O7S/c1-9-20(4)26(35-28(41)23-12-10-11-13-37(23)6)30(42)38(7)24(19(2)3)14-25(45-21(5)39)29-34-22(15-46-29)27(40)36-33-16-32(17-33,18-33)31(43)44-8/h15,19-20,23-26H,9-14,16-18H2,1-8H3,(H,35,41)(H,36,40)/t20-,23+,24+,25+,26-,32?,33?/m0/s1.
What are the key properties of methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 661.87 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 122521724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).