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

C35H47N5O4S — CID 67806113

About 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

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 (PubChem CID 67806113) has the molecular formula C35H47N5O4S and a molecular weight of 633.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67806113
• Molecular Formula: C35H47N5O4S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.33
• IUPAC Name: 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
• SMILES: Cc1ncc(CN2CCN(CC(O)CC(Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C(C(=O)NC(C)(C)C)C2)s1
• InChI: InChI=1S/C35H47N5O4S/c1-23-36-19-28(45-23)21-39-14-15-40(30(22-39)34(44)38-35(2,3)4)20-27(41)17-26(16-24-10-6-5-7-11-24)33(43)37-32-29-13-9-8-12-25(29)18-31(32)42/h5-13,19,26-27,30-32,41-42H,14-18,20-22H2,1-4H3,(H,37,43)(H,38,44)/t26?,27?,30?,31-,32+/m1/s1
• InChIKey: XVEOJZLZDKUSNV-QQEKUJKQSA-N
• XLogP: 3.24
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ncc(CN2CCN(CC(O)CC(Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)C(C(=O)NC(C)(C)C)C2)s1.

What is the InChIKey of 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?

The InChIKey is XVEOJZLZDKUSNV-QQEKUJKQSA-N. The full InChI is InChI=1S/C35H47N5O4S/c1-23-36-19-28(45-23)21-39-14-15-40(30(22-39)34(44)38-35(2,3)4)20-27(41)17-26(16-24-10-6-5-7-11-24)33(43)37-32-29-13-9-8-12-25(29)18-31(32)42/h5-13,19,26-27,30-32,41-42H,14-18,20-22H2,1-4H3,(H,37,43)(H,38,44)/t26?,27?,30?,31-,32+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 633.86 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67806113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).