(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C36H47N5O4 — CID 16639401

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 16639401) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 16639401
• Molecular Formula: C36H47N5O4
• Molecular Weight: 613.80 g/mol
• Exact Mass: 613.36
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• SMILES: CC(C)CNC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C36H47N5O4/c1-25(2)20-38-36(45)32-24-40(22-27-11-8-14-37-21-27)15-16-41(32)23-30(42)18-29(17-26-9-4-3-5-10-26)35(44)39-34-31-13-7-6-12-28(31)19-33(34)43/h3-14,21,25,29-30,32-34,42-43H,15-20,22-24H2,1-2H3,(H,38,45)(H,39,44)/t29-,30+,32+,33-,34+/m1/s1
• InChIKey: AHNZUKPNPBTGCX-PPJSLLJVSA-N
• XLogP: 2.72
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.80
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 16639401) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)CNC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The InChIKey is AHNZUKPNPBTGCX-PPJSLLJVSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-25(2)20-38-36(45)32-24-40(22-27-11-8-14-37-21-27)15-16-41(32)23-30(42)18-29(17-26-9-4-3-5-10-26)35(44)39-34-31-13-7-6-12-28(31)19-33(34)43/h3-14,21,25,29-30,32-34,42-43H,15-20,22-24H2,1-2H3,(H,38,45)(H,39,44)/t29-,30+,32+,33-,34+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 613.80 g/mol, XLogP of 2.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 16639401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).