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(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C38H53N3O5 — CID 140858861

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2C(=O)N2CCC2)[C@H]1c1ccccc1
InChIInChI=1S/C38H53N3O5/c1-37(2,3)26-18-19-29(46-7)25(22-26)23-39-31-30(38(4,5)6)33(36(44)45)41(32(31)24-14-9-8-10-15-24)35(43)28-17-12-11-16-27(28)34(42)40-20-13-21-40/h8-10,14-15,18-19,22,27-28,30-33,39H,11-13,16-17,20-21,23H2,1-7H3,(H,44,45)/t27?,28?,30-,31-,32-,33-/m0/s1
InChIKeyXYGJPAICTUJKFD-VSKZMXSDSA-N
MW631.86 g/mol
LogP6.19
Rot. Bonds8

About (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858861) has the molecular formula C38H53N3O5 and a molecular weight of 631.86 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858861
Molecular FormulaC38H53N3O5
Molecular Weight631.86 g/mol
Exact Mass631.40
IUPAC Name(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2C(=O)N2CCC2)[C@H]1c1ccccc1
InChIInChI=1S/C38H53N3O5/c1-37(2,3)26-18-19-29(46-7)25(22-26)23-39-31-30(38(4,5)6)33(36(44)45)41(32(31)24-14-9-8-10-15-24)35(43)28-17-12-11-16-27(28)34(42)40-20-13-21-40/h8-10,14-15,18-19,22,27-28,30-33,39H,11-13,16-17,20-21,23H2,1-7H3,(H,44,45)/t27?,28?,30-,31-,32-,33-/m0/s1
InChIKeyXYGJPAICTUJKFD-VSKZMXSDSA-N
XLogP6.19
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858861) is (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2C(=O)N2CCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is XYGJPAICTUJKFD-VSKZMXSDSA-N. The full InChI is InChI=1S/C38H53N3O5/c1-37(2,3)26-18-19-29(46-7)25(22-26)23-39-31-30(38(4,5)6)33(36(44)45)41(32(31)24-14-9-8-10-15-24)35(43)28-17-12-11-16-27(28)34(42)40-20-13-21-40/h8-10,14-15,18-19,22,27-28,30-33,39H,11-13,16-17,20-21,23H2,1-7H3,(H,44,45)/t27?,28?,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 631.86 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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