(2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

C30H42N4O5 — CID 101123214

About (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (PubChem CID 101123214) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
• PubChem CID: 101123214
• Molecular Formula: C30H42N4O5
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.32
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C(O)[C@H]1O
• InChI: InChI=1S/C30H42N4O5/c1-30(2,3)33-29(39)24-17-31-13-14-34(24)18-21(35)16-20(15-19-9-5-4-6-10-19)28(38)32-25-22-11-7-8-12-23(22)26(36)27(25)37/h4-12,20-21,24-27,31,35-37H,13-18H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,24+,25+,26?,27+/m1/s1
• InChIKey: PJHHYTNSIOUCMX-UZGHKGKXSA-N
• XLogP: 1.05
• TPSA: 134.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (CID 101123214) is (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C(O)[C@H]1O.

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

The InChIKey is PJHHYTNSIOUCMX-UZGHKGKXSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-30(2,3)33-29(39)24-17-31-13-14-34(24)18-21(35)16-20(15-19-9-5-4-6-10-19)28(38)32-25-22-11-7-8-12-23(22)26(36)27(25)37/h4-12,20-21,24-27,31,35-37H,13-18H2,1-3H3,(H,32,38)(H,33,39)/t20-,21+,24+,25+,26?,27+/m1/s1.

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

(2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide has a molecular weight of 538.69 g/mol, XLogP of 1.05, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-5-[[(1S,2S)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is sourced from PubChem (CID 101123214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).