tert-butyl (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)piperazine-1-carboxylate

C35H50N4O6 — CID 5480556

IUPACtert-butyl (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)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H50N4O6/c1-34(2,3)37-32(43)28-22-39(33(44)45-35(4,5)6)17-16-38(28)21-26(40)19-25(18-23-12-8-7-9-13-23)31(42)36-30-27-15-11-10-14-24(27)20-29(30)41/h7-15,25-26,28-30,40-41H,16-22H2,1-6H3,(H,36,42)(H,37,43)/t25-,26+,28+,29-,30+/m1/s1
InChIKeyIGZUNJVMRVCKCI-IFYPTFCOSA-N
MW622.81 g/mol
LogP3.21
Rot. Bonds9

About tert-butyl (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)piperazine-1-carboxylate

tert-butyl (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)piperazine-1-carboxylate (PubChem CID 5480556) has the molecular formula C35H50N4O6 and a molecular weight of 622.81 g/mol. Its IUPAC name is tert-butyl (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)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (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)piperazine-1-carboxylate
PubChem CID5480556
Molecular FormulaC35H50N4O6
Molecular Weight622.81 g/mol
Exact Mass622.37
IUPAC Nametert-butyl (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)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C35H50N4O6/c1-34(2,3)37-32(43)28-22-39(33(44)45-35(4,5)6)17-16-38(28)21-26(40)19-25(18-23-12-8-7-9-13-23)31(42)36-30-27-15-11-10-14-24(27)20-29(30)41/h7-15,25-26,28-30,40-41H,16-22H2,1-6H3,(H,36,42)(H,37,43)/t25-,26+,28+,29-,30+/m1/s1
InChIKeyIGZUNJVMRVCKCI-IFYPTFCOSA-N
XLogP3.21
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl (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)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (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)piperazine-1-carboxylate (CID 5480556) is tert-butyl (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)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (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)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (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)piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl (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)piperazine-1-carboxylate?
The InChIKey is IGZUNJVMRVCKCI-IFYPTFCOSA-N. The full InChI is InChI=1S/C35H50N4O6/c1-34(2,3)37-32(43)28-22-39(33(44)45-35(4,5)6)17-16-38(28)21-26(40)19-25(18-23-12-8-7-9-13-23)31(42)36-30-27-15-11-10-14-24(27)20-29(30)41/h7-15,25-26,28-30,40-41H,16-22H2,1-6H3,(H,36,42)(H,37,43)/t25-,26+,28+,29-,30+/m1/s1.
What are the key properties of tert-butyl (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)piperazine-1-carboxylate?
tert-butyl (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)piperazine-1-carboxylate has a molecular weight of 622.81 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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)piperazine-1-carboxylate is sourced from PubChem (CID 5480556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).