4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid

C34H48N4O6 — CID 71199247

IUPAC4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN(CCCC(=O)O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C34H48N4O6/c1-34(2,3)36-33(44)28-22-37(15-9-14-30(41)42)16-17-38(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(43)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-8,10-13,25-26,28-29,31,39-40H,9,14-22H2,1-3H3,(H,35,43)(H,36,44)(H,41,42)/t25-,26+,28+,29-,31+/m1/s1
InChIKeyNDNJLGGGEAWDOP-WUNCZRCYSA-N
MW608.78 g/mol
LogP2.14
Rot. Bonds13

About 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid

4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid (PubChem CID 71199247) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid
PubChem CID71199247
Molecular FormulaC34H48N4O6
Molecular Weight608.78 g/mol
Exact Mass608.36
IUPAC Name4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid
SMILESCC(C)(C)NC(=O)[C@@H]1CN(CCCC(=O)O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C34H48N4O6/c1-34(2,3)36-33(44)28-22-37(15-9-14-30(41)42)16-17-38(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(43)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-8,10-13,25-26,28-29,31,39-40H,9,14-22H2,1-3H3,(H,35,43)(H,36,44)(H,41,42)/t25-,26+,28+,29-,31+/m1/s1
InChIKeyNDNJLGGGEAWDOP-WUNCZRCYSA-N
XLogP2.14
TPSA142.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid (CID 71199247) is 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid is CC(C)(C)NC(=O)[C@@H]1CN(CCCC(=O)O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid?
The InChIKey is NDNJLGGGEAWDOP-WUNCZRCYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-34(2,3)36-33(44)28-22-37(15-9-14-30(41)42)16-17-38(28)21-26(39)19-25(18-23-10-5-4-6-11-23)32(43)35-31-27-13-8-7-12-24(27)20-29(31)40/h4-8,10-13,25-26,28-29,31,39-40H,9,14-22H2,1-3H3,(H,35,43)(H,36,44)(H,41,42)/t25-,26+,28+,29-,31+/m1/s1.
What are the key properties of 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid?
4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid has a molecular weight of 608.78 g/mol, XLogP of 2.14, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-3-(tert-butylcarbamoyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 71199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).