1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one

C31H35N7O3 — CID 167573920

IUPAC1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)CCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](c4ncccn4)CN3)C2)cc1
InChIInChI=1S/C31H35N7O3/c1-37-27-10-6-21(15-25(27)35-36-37)7-11-29(39)28-16-22(14-20-4-8-24(41-2)9-5-20)19-38(28)31(40)26-17-23(18-34-26)30-32-12-3-13-33-30/h3-6,8-10,12-13,15,22-23,26,28,34H,7,11,14,16-19H2,1-2H3/t22-,23-,26-,28+/m1/s1
InChIKeyGGSYDPWBMKBVIK-ZROLIBMPSA-N
MW553.67 g/mol
LogP2.87
Rot. Bonds9

About 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one

1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one (PubChem CID 167573920) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
PubChem CID167573920
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one
SMILESCOc1ccc(C[C@@H]2C[C@@H](C(=O)CCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](c4ncccn4)CN3)C2)cc1
InChIInChI=1S/C31H35N7O3/c1-37-27-10-6-21(15-25(27)35-36-37)7-11-29(39)28-16-22(14-20-4-8-24(41-2)9-5-20)19-38(28)31(40)26-17-23(18-34-26)30-32-12-3-13-33-30/h3-6,8-10,12-13,15,22-23,26,28,34H,7,11,14,16-19H2,1-2H3/t22-,23-,26-,28+/m1/s1
InChIKeyGGSYDPWBMKBVIK-ZROLIBMPSA-N
XLogP2.87
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one (CID 167573920) is 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one is COc1ccc(C[C@@H]2C[C@@H](C(=O)CCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](c4ncccn4)CN3)C2)cc1.
What is the InChIKey of 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?
The InChIKey is GGSYDPWBMKBVIK-ZROLIBMPSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-37-27-10-6-21(15-25(27)35-36-37)7-11-29(39)28-16-22(14-20-4-8-24(41-2)9-5-20)19-38(28)31(40)26-17-23(18-34-26)30-32-12-3-13-33-30/h3-6,8-10,12-13,15,22-23,26,28,34H,7,11,14,16-19H2,1-2H3/t22-,23-,26-,28+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one?
1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one has a molecular weight of 553.67 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-[(4-methoxyphenyl)methyl]-1-[(2R,4R)-4-pyrimidin-2-ylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3-(1-methylbenzotriazol-5-yl)propan-1-one is sourced from PubChem (CID 167573920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).