(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C38H54N2O4 — CID 140858249

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]1c1ccccc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H54N2O4/c1-36(2,3)30-31(39-23-26-21-27-28(22-29(26)44-8)38(6,7)20-19-37(27,4)5)32(24-15-11-9-12-16-24)40(33(30)35(42)43)34(41)25-17-13-10-14-18-25/h9,11-12,15-16,21-22,25,30-33,39H,10,13-14,17-20,23H2,1-8H3,(H,42,43)/t30-,31-,32-,33-/m0/s1
InChIKeyZVPOOMSDWVYMPW-YRCZKMHPSA-N
MW602.86 g/mol
LogP7.78
Rot. Bonds7

About (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858249) has the molecular formula C38H54N2O4 and a molecular weight of 602.86 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858249
Molecular FormulaC38H54N2O4
Molecular Weight602.86 g/mol
Exact Mass602.41
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]1c1ccccc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C38H54N2O4/c1-36(2,3)30-31(39-23-26-21-27-28(22-29(26)44-8)38(6,7)20-19-37(27,4)5)32(24-15-11-9-12-16-24)40(33(30)35(42)43)34(41)25-17-13-10-14-18-25/h9,11-12,15-16,21-22,25,30-33,39H,10,13-14,17-20,23H2,1-8H3,(H,42,43)/t30-,31-,32-,33-/m0/s1
InChIKeyZVPOOMSDWVYMPW-YRCZKMHPSA-N
XLogP7.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)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)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858249) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]1c1ccccc1)C(C)(C)CCC2(C)C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ZVPOOMSDWVYMPW-YRCZKMHPSA-N. The full InChI is InChI=1S/C38H54N2O4/c1-36(2,3)30-31(39-23-26-21-27-28(22-29(26)44-8)38(6,7)20-19-37(27,4)5)32(24-15-11-9-12-16-24)40(33(30)35(42)43)34(41)25-17-13-10-14-18-25/h9,11-12,15-16,21-22,25,30-33,39H,10,13-14,17-20,23H2,1-8H3,(H,42,43)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 602.86 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).