(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C29H43N5O3 — CID 143073874

About (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 143073874) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 143073874
• Molecular Formula: C29H43N5O3
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.34
• IUPAC Name: (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• SMILES: CC(=O)CNC(Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H43N5O3/c1-22(35)17-31-25(15-23-9-6-5-7-10-23)16-26(36)20-34-14-13-33(19-24-11-8-12-30-18-24)21-27(34)28(37)32-29(2,3)4/h5-12,18,25-27,31,36H,13-17,19-21H2,1-4H3,(H,32,37)/t25?,26-,27-/m0/s1
• InChIKey: MROHVNYEIARDKX-DCYPJBMNSA-N
• XLogP: 2.02
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 143073874) is (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(=O)CNC(Cc1ccccc1)C[C@H](O)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.

What is the InChIKey of (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The InChIKey is MROHVNYEIARDKX-DCYPJBMNSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-22(35)17-31-25(15-23-9-6-5-7-10-23)16-26(36)20-34-14-13-33(19-24-11-8-12-30-18-24)21-27(34)28(37)32-29(2,3)4/h5-12,18,25-27,31,36H,13-17,19-21H2,1-4H3,(H,32,37)/t25?,26-,27-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 509.70 g/mol, XLogP of 2.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 143073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).