(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

C39H48N4O5 — CID 5488192

IUPAC(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1
InChIKeyAOMZDQMIOCTPQP-CFSTZTOESA-N
MW652.84 g/mol
LogP4.22
Rot. Bonds11

About (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide

(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (PubChem CID 5488192) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
PubChem CID5488192
Molecular FormulaC39H48N4O5
Molecular Weight652.84 g/mol
Exact Mass652.36
IUPAC Name(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1
InChIKeyAOMZDQMIOCTPQP-CFSTZTOESA-N
XLogP4.22
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.84
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

L-756423
CID 5481481
(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxo-pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-[[4-(2-morpholinoethoxy)phenyl]methyl]pentanamide
CID 5743201
(2R,4S)-5-[(3S,5R)-3,5-dibenzyl-2-oxo-pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxyindan-1-yl]-2-[[4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]phenyl]methyl]pentanamide
CID 5743210
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-({4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)-1-phenylpentan-2-yl]carbamate
CID 6326378
3-[(1-{4-[N-((1S,2R)-2-Hydroxyindanyl)carbamoyl](2S,4R)-2-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]pentyl}(3S,5R)-2-oxo-5-benzylpyrrolidin-3-yl)methyl]benzamide
CID 16075429
(2R)-2-(1-benzofuran-5-yl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-2,5-dioxo-1-piperazinyl]-N-(1-methylethyl)ethanamide
CID 11488952
(2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[[4-(2-morpholinoethoxy)phenyl]methyl]-2-oxo-pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxyindan-1-yl]pentanamide
CID 5743202
N-13-[(10S,13S)-9,12-Dioxo-10-(2-butyl)-2-oxa-8,11-diazabicyclo [13.2.2] nonadeca-15,17,18-triene] (2R)-benzyl-(4S)-hydroxy-5-aminopentanoic (1R)-hydroxy-(2S)-indaneamide
CID 444976
(2R,4S)-2-benzyl-5-[[(3S,6S)-4,7-dioxo-6-sec-butyl-14-oxa-5,8-diazabicyclo[13.2.2]nonadeca-1(18),15(19),16-trien-3-yl]amino]-4-hydroxy-N-[(1S,2R)-2-hydroxyindan-1-yl]pentanamide
CID 479758
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479384
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-2-carboxamide
CID 44342247
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-2-carboxamide
CID 44343438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (CID 5488192) is (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O.
What is the InChIKey of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
The InChIKey is AOMZDQMIOCTPQP-CFSTZTOESA-N. The full InChI is InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36?/m1/s1.
What are the key properties of (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide?
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide is sourced from PubChem (CID 5488192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).