(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C32H45N3O5 — CID 140858910

IUPAC(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C32H45N3O5/c1-20(2)23-17-24(29(39-5)34-18-23)19-33-26-25(32(3,4)40-6)28(31(37)38)35(27(26)21-13-9-7-10-14-21)30(36)22-15-11-8-12-16-22/h7,9-10,13-14,17-18,20,22,25-28,33H,8,11-12,15-16,19H2,1-6H3,(H,37,38)/t25-,26-,27-,28-/m0/s1
InChIKeyOKVONNSZZKHSJB-LJWNLINESA-N
MW551.73 g/mol
LogP5.33
Rot. Bonds10

About (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858910) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858910
Molecular FormulaC32H45N3O5
Molecular Weight551.73 g/mol
Exact Mass551.34
IUPAC Name(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C32H45N3O5/c1-20(2)23-17-24(29(39-5)34-18-23)19-33-26-25(32(3,4)40-6)28(31(37)38)35(27(26)21-13-9-7-10-14-21)30(36)22-15-11-8-12-16-22/h7,9-10,13-14,17-18,20,22,25-28,33H,8,11-12,15-16,19H2,1-6H3,(H,37,38)/t25-,26-,27-,28-/m0/s1
InChIKeyOKVONNSZZKHSJB-LJWNLINESA-N
XLogP5.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)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-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858910) is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(C)C)cc1CN[C@H]1[C@H](C(C)(C)OC)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is OKVONNSZZKHSJB-LJWNLINESA-N. The full InChI is InChI=1S/C32H45N3O5/c1-20(2)23-17-24(29(39-5)34-18-23)19-33-26-25(32(3,4)40-6)28(31(37)38)35(27(26)21-13-9-7-10-14-21)30(36)22-15-11-8-12-16-22/h7,9-10,13-14,17-18,20,22,25-28,33H,8,11-12,15-16,19H2,1-6H3,(H,37,38)/t25-,26-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 551.73 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[(2-methoxy-5-propan-2-yl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).