(3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

C29H36N4O6 — CID 135322087

About (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 135322087) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135322087
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@H]1CCCO1)[C@H](Oc1ccc(C(=O)N[C@H]2CCCN(C(=O)O)C2)nc1)c1ccc(C2CC2)cc1
• InChI: InChI=1S/C29H36N4O6/c1-18(31-28(35)25-5-3-15-38-25)26(21-10-8-20(9-11-21)19-6-7-19)39-23-12-13-24(30-16-23)27(34)32-22-4-2-14-33(17-22)29(36)37/h8-13,16,18-19,22,25-26H,2-7,14-15,17H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t18-,22-,25+,26-/m0/s1
• InChIKey: IFPNYFUJYITTDF-ANWVSWTNSA-N
• XLogP: 3.63
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 135322087) is (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is C[C@H](NC(=O)[C@H]1CCCO1)[C@H](Oc1ccc(C(=O)N[C@H]2CCCN(C(=O)O)C2)nc1)c1ccc(C2CC2)cc1.

What is the InChIKey of (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?

The InChIKey is IFPNYFUJYITTDF-ANWVSWTNSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-18(31-28(35)25-5-3-15-38-25)26(21-10-8-20(9-11-21)19-6-7-19)39-23-12-13-24(30-16-23)27(34)32-22-4-2-14-33(17-22)29(36)37/h8-13,16,18-19,22,25-26H,2-7,14-15,17H2,1H3,(H,31,35)(H,32,34)(H,36,37)/t18-,22-,25+,26-/m0/s1.

What are the key properties of (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid?

(3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 536.63 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).