(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C36H49N5O4 — CID 23230118

IUPAC(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1C2C=CC=CC2C[C@H]1O
InChIInChI=1S/C36H49N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,27-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t27?,28-,29-,30?,31-,32+,33-/m0/s1
InChIKeyXQXBLEPKQDKBSO-QMSGPSBRSA-N
MW615.82 g/mol
LogP2.70
Rot. Bonds11

About (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 23230118) has the molecular formula C36H49N5O4 and a molecular weight of 615.82 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
PubChem CID23230118
Molecular FormulaC36H49N5O4
Molecular Weight615.82 g/mol
Exact Mass615.38
IUPAC Name(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1C2C=CC=CC2C[C@H]1O
InChIInChI=1S/C36H49N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,27-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t27?,28-,29-,30?,31-,32+,33-/m0/s1
InChIKeyXQXBLEPKQDKBSO-QMSGPSBRSA-N
XLogP2.70
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.82
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(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
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-(pyridin-3-ylmethyl)piperazine-2-carboxamide;ethanesulfonic acid
CID 11456852
(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 143073874
(2S)-N-tert-butyl-4-[(2,6-difluorophenyl)methyl]-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]piperazine-2-carboxamide
CID 5481045
(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005861
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 16639401
(2S)-1-[(2S,4R)-4-[[(1S,2R)-6-bromo-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-hydroxy-6-methylheptyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 102005865
4-amino-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 23351710
(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-[(5-phenyl-1,3-thiazol-2-yl)methyl]piperazine-2-carboxamide
CID 5480473
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 23230118) is (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@H]1C2C=CC=CC2C[C@H]1O.
What is the InChIKey of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
The InChIKey is XQXBLEPKQDKBSO-QMSGPSBRSA-N. The full InChI is InChI=1S/C36H49N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,27-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t27?,28-,29-,30?,31-,32+,33-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?
(2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 615.82 g/mol, XLogP of 2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 23230118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).