[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate

C38H51N9O7 — CID 166118401

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCCCCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C3)[nH]n2)n(C)n1
InChIInChI=1S/C38H51N9O7/c1-45-31-19-24(12-15-29(31)47(38(45)52)30-16-17-34(48)41-35(30)49)11-9-7-5-4-6-8-10-18-39-37(51)54-27-14-13-25(20-27)28-22-33(43-42-28)40-36(50)32-21-26(23-53-3)44-46(32)2/h12,15,19,21-22,25,27,30H,4-11,13-14,16-18,20,23H2,1-3H3,(H,39,51)(H,41,48,49)(H2,40,42,43,50)/t25-,27+,30?/m0/s1
InChIKeyXTUOPJSAEBKWKM-UEUCTVFHSA-N
MW745.88 g/mol
LogP4.51
Rot. Bonds17

About [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate (PubChem CID 166118401) has the molecular formula C38H51N9O7 and a molecular weight of 745.88 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate
PubChem CID166118401
Molecular FormulaC38H51N9O7
Molecular Weight745.88 g/mol
Exact Mass745.39
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCCCCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C3)[nH]n2)n(C)n1
InChIInChI=1S/C38H51N9O7/c1-45-31-19-24(12-15-29(31)47(38(45)52)30-16-17-34(48)41-35(30)49)11-9-7-5-4-6-8-10-18-39-37(51)54-27-14-13-25(20-27)28-22-33(43-42-28)40-36(50)32-21-26(23-53-3)44-46(32)2/h12,15,19,21-22,25,27,30H,4-11,13-14,16-18,20,23H2,1-3H3,(H,39,51)(H,41,48,49)(H2,40,42,43,50)/t25-,27+,30?/m0/s1
InChIKeyXTUOPJSAEBKWKM-UEUCTVFHSA-N
XLogP4.51
TPSA196.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.88
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate (CID 166118401) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate is COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NCCCCCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate?
The InChIKey is XTUOPJSAEBKWKM-UEUCTVFHSA-N. The full InChI is InChI=1S/C38H51N9O7/c1-45-31-19-24(12-15-29(31)47(38(45)52)30-16-17-34(48)41-35(30)49)11-9-7-5-4-6-8-10-18-39-37(51)54-27-14-13-25(20-27)28-22-33(43-42-28)40-36(50)32-21-26(23-53-3)44-46(32)2/h12,15,19,21-22,25,27,30H,4-11,13-14,16-18,20,23H2,1-3H3,(H,39,51)(H,41,48,49)(H2,40,42,43,50)/t25-,27+,30?/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate has a molecular weight of 745.88 g/mol, XLogP of 4.51, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]nonyl]carbamate is sourced from PubChem (CID 166118401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).