(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

C33H46N4O4 — CID 15336558

IUPAC(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C33H46N4O4/c1-32(2,3)35-30(39)27-20-34-15-16-36(27)21-25(38)18-24(17-22-11-7-6-8-12-22)31(40)37-29-26-14-10-9-13-23(26)19-28(29)41-33(37,4)5/h6-14,24-25,27-29,34,38H,15-21H2,1-5H3,(H,35,39)/t24-,25+,27+,28-,29+/m1/s1
InChIKeyZLMQOFVWVGQRQR-ZEWLDFFUSA-N
MW562.76 g/mol
LogP3.05
Rot. Bonds8

About (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (PubChem CID 15336558) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
PubChem CID15336558
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Name(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C33H46N4O4/c1-32(2,3)35-30(39)27-20-34-15-16-36(27)21-25(38)18-24(17-22-11-7-6-8-12-22)31(40)37-29-26-14-10-9-13-23(26)19-28(29)41-33(37,4)5/h6-14,24-25,27-29,34,38H,15-21H2,1-5H3,(H,35,39)/t24-,25+,27+,28-,29+/m1/s1
InChIKeyZLMQOFVWVGQRQR-ZEWLDFFUSA-N
XLogP3.05
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 11399665
(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
CID 59111624
(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
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
CID 45357939
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
(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513621
(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 58648987
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(3-pyridinyl(113C)methyl)piperazine-2-carboxamide
CID 91971514
sodium;5-[(2S)-2-acetylpiperazin-1-yl]-2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide;5-[2-acetyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide;2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-4-hydroxy-5-iodopentan-1-one;(2S)-1-[(2S,4R)-4-benzyl-5-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-2-hydroxy-5-oxopentyl]-N-methylpiperidine-2-carboxamide;(2R)-2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)-3-[(2S)-oxiran-2-yl]propan-1-one;2-benzyl-1-(2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)pent-4-en-1-one;3-(chloromethyl)pyridine;methanol;methanolate;(2S)-N-methylpiperidine-2-carboxamide;hydrochloride
CID 160673879
1-[4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-2-carboxamide
CID 67806113
CID 87814520
CID 87814520
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide
CID 5481993

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (CID 15336558) is (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-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)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C.
What is the InChIKey of (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The InChIKey is ZLMQOFVWVGQRQR-ZEWLDFFUSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-32(2,3)35-30(39)27-20-34-15-16-36(27)21-25(38)18-24(17-22-11-7-6-8-12-22)31(40)37-29-26-14-10-9-13-23(26)19-28(29)41-33(37,4)5/h6-14,24-25,27-29,34,38H,15-21H2,1-5H3,(H,35,39)/t24-,25+,27+,28-,29+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is sourced from PubChem (CID 15336558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).