(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-ethylpiperazine-2-carboxamide

C32H46N4O4 — CID 5479522

IUPAC(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-ethylpiperazine-2-carboxamide
SMILESCCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C32H46N4O4/c1-5-35-15-16-36(27(21-35)31(40)34-32(2,3)4)20-25(37)18-24(17-22-11-7-6-8-12-22)30(39)33-29-26-14-10-9-13-23(26)19-28(29)38/h6-14,24-25,27-29,37-38H,5,15-21H2,1-4H3,(H,33,39)(H,34,40)/t24-,25+,27+,28-,29+/m1/s1
InChIKeyOSKPZNREYUWPKK-ZEWLDFFUSA-N
MW550.74 g/mol
LogP2.29
Rot. Bonds10

About (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-ethylpiperazine-2-carboxamide

(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-ethylpiperazine-2-carboxamide (PubChem CID 5479522) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is (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-ethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(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-ethylpiperazine-2-carboxamide
PubChem CID5479522
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Name(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-ethylpiperazine-2-carboxamide
SMILESCCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
InChIInChI=1S/C32H46N4O4/c1-5-35-15-16-36(27(21-35)31(40)34-32(2,3)4)20-25(37)18-24(17-22-11-7-6-8-12-22)30(39)33-29-26-14-10-9-13-23(26)19-28(29)38/h6-14,24-25,27-29,37-38H,5,15-21H2,1-4H3,(H,33,39)(H,34,40)/t24-,25+,27+,28-,29+/m1/s1
InChIKeyOSKPZNREYUWPKK-ZEWLDFFUSA-N
XLogP2.29
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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-ethylpiperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

L 685434
CID 5464035
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-iodophenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479346
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(2-hydroxyethyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479359
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-{[4-(3-hydroxypropyl)phenyl]methyl}-1-phenylpentan-2-yl]carbamate
CID 5479360
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-({4-[3-(morpholin-4-yl)propyl]phenyl}methyl)-1-phenylpentan-2-yl]carbamate
CID 5479364
N,N-Bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CID 5482936
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenyl-5-[(2E)-3-phenylprop-2-en-1-yl]pentan-2-yl]carbamate
CID 5327540
tert-butyl N-[(2S,3S,5R)-5-[(4-fluorophenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479345
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-methylphenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479349
tert-butyl N-[(2S,3S,5R)-5-[(4-tert-butylphenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479350
Carbamic acid, (5-((2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, cyclopentyl ester, (1S-(1alpha(1R*,2R*,4S*),2alpha))-
CID 5479411
Carbamic acid, (5-((2,3-dihydro-2-hydroxy-1H-inden-1-yl)amino)-2-hydroxy-5-oxo-1,4-bis(phenylmethyl)pentyl)-, tetrahydro-2H-pyran-3-yl ester, (1S-(1alpha(1R*(R*),2R*,4S*),2alpha))-
CID 5479412

Frequently Asked Questions

What is the IUPAC name of (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-ethylpiperazine-2-carboxamide?
The IUPAC name of (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-ethylpiperazine-2-carboxamide (CID 5479522) is (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-ethylpiperazine-2-carboxamide.
What is the SMILES notation for (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-ethylpiperazine-2-carboxamide?
The canonical SMILES for (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-ethylpiperazine-2-carboxamide is CCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1.
What is the InChIKey of (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-ethylpiperazine-2-carboxamide?
The InChIKey is OSKPZNREYUWPKK-ZEWLDFFUSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-5-35-15-16-36(27(21-35)31(40)34-32(2,3)4)20-25(37)18-24(17-22-11-7-6-8-12-22)30(39)33-29-26-14-10-9-13-23(26)19-28(29)38/h6-14,24-25,27-29,37-38H,5,15-21H2,1-4H3,(H,33,39)(H,34,40)/t24-,25+,27+,28-,29+/m1/s1.
What are the key properties of (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-ethylpiperazine-2-carboxamide?
(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-ethylpiperazine-2-carboxamide has a molecular weight of 550.74 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-ethylpiperazine-2-carboxamide is sourced from PubChem (CID 5479522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).