(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide

C41H54N4O7 — CID 10283665

About (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide (PubChem CID 10283665) has the molecular formula C41H54N4O7 and a molecular weight of 714.90 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide
• PubChem CID: 10283665
• Molecular Formula: C41H54N4O7
• Molecular Weight: 714.90 g/mol
• Exact Mass: 714.40
• IUPAC Name: (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C41H54N4O7/c1-41(2,3)43-40(51)35-27-45(37(49)18-15-28-9-5-4-6-10-28)20-19-44(35)26-32(47)24-31(23-29-13-16-33(17-14-29)52-22-21-46)39(50)42-38-34-12-8-7-11-30(34)25-36(38)48/h4-14,16-17,31-32,35-36,38,46-48H,15,18-27H2,1-3H3,(H,42,50)(H,43,51)/t31-,32+,35+,36-,38+/m1/s1
• InChIKey: CBNIGPIDSBSLTR-LGWICDKMSA-N
• XLogP: 2.80
• TPSA: 151.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide (CID 10283665) is (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide?

The InChIKey is CBNIGPIDSBSLTR-LGWICDKMSA-N. The full InChI is InChI=1S/C41H54N4O7/c1-41(2,3)43-40(51)35-27-45(37(49)18-15-28-9-5-4-6-10-28)20-19-44(35)26-32(47)24-31(23-29-13-16-33(17-14-29)52-22-21-46)39(50)42-38-34-12-8-7-11-30(34)25-36(38)48/h4-14,16-17,31-32,35-36,38,46-48H,15,18-27H2,1-3H3,(H,42,50)(H,43,51)/t31-,32+,35+,36-,38+/m1/s1.

What are the key properties of (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide?

(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide has a molecular weight of 714.90 g/mol, XLogP of 2.80, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-oxopentyl]-4-(3-phenylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 10283665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).