(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide

C31H44N2O7 — CID 160982744

IUPAC(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide
SMILESCCCC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CO)CC(C)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C31H44N2O7/c1-6-9-27(37)26(15-22-13-12-21-10-7-8-11-24(21)22)32-31(40)25(20(5)36)16-28(38)29(18(2)3)33-30(39)23(17-34)14-19(4)35/h7-8,10-11,13,18,20,23,25-26,29,34,36H,6,9,12,14-17H2,1-5H3,(H,32,40)(H,33,39)/t20-,23+,25+,26+,29+/m1/s1
InChIKeyPQSDXHNXOZZNNZ-DTQJVTJUSA-N
MW556.70 g/mol
LogP2.55
Rot. Bonds17

About (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide

(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide (PubChem CID 160982744) has the molecular formula C31H44N2O7 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide
PubChem CID160982744
Molecular FormulaC31H44N2O7
Molecular Weight556.70 g/mol
Exact Mass556.31
IUPAC Name(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide
SMILESCCCC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CO)CC(C)=O)C(C)C)[C@@H](C)O
InChIInChI=1S/C31H44N2O7/c1-6-9-27(37)26(15-22-13-12-21-10-7-8-11-24(21)22)32-31(40)25(20(5)36)16-28(38)29(18(2)3)33-30(39)23(17-34)14-19(4)35/h7-8,10-11,13,18,20,23,25-26,29,34,36H,6,9,12,14-17H2,1-5H3,(H,32,40)(H,33,39)/t20-,23+,25+,26+,29+/m1/s1
InChIKeyPQSDXHNXOZZNNZ-DTQJVTJUSA-N
XLogP2.55
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide with MolForge

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Related Compounds

ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590
(2R,5S)-5-[[(2R,5S)-2-(4-azidobutyl)-6-(3H-inden-1-yl)-5-methyl-4-oxohexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoic acid
CID 158481841
(2S,5S)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-2-(hydroxymethyl)-6-methyl-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]-4-oxoheptanamide
CID 158131526
adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
CID 160880961
acetic acid;3H-inden-1-ylmethanol
CID 71363289
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167591196
2,2-difluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]propanamide
CID 159817588
methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
N-[(4S)-5-[[(4S,5R)-5-hydroxy-4-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]carbamoyl]-2-oxohexyl]amino]-4-(hydroxymethyl)-2,5-dioxopentyl]hexadecanamide
CID 58538159
3-[[3-(3H-inden-1-yl)-2-[[4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]propanoyl]amino]propanoic acid
CID 157496227
9H-fluoren-9-ylmethyl N-[(2S)-1-[[1-[[(2S)-1-[[4-(3H-inden-1-yl)-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 174181057
(2R)-4-(2,6-dihydroxyphenyl)-2-(3H-inden-1-ylmethyl)-4-oxobutanoic acid
CID 161203038

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide?
The IUPAC name of (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide (CID 160982744) is (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide.
What is the SMILES notation for (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide?
The canonical SMILES for (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide is CCCC(=O)[C@H](CC1=CCc2ccccc21)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@H](CO)CC(C)=O)C(C)C)[C@@H](C)O.
What is the InChIKey of (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide?
The InChIKey is PQSDXHNXOZZNNZ-DTQJVTJUSA-N. The full InChI is InChI=1S/C31H44N2O7/c1-6-9-27(37)26(15-22-13-12-21-10-7-8-11-24(21)22)32-31(40)25(20(5)36)16-28(38)29(18(2)3)33-30(39)23(17-34)14-19(4)35/h7-8,10-11,13,18,20,23,25-26,29,34,36H,6,9,12,14-17H2,1-5H3,(H,32,40)(H,33,39)/t20-,23+,25+,26+,29+/m1/s1.
What are the key properties of (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide?
(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide has a molecular weight of 556.70 g/mol, XLogP of 2.55, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-2-(hydroxymethyl)-4-oxopentanoyl]amino]-N-[(2S)-1-(3H-inden-1-yl)-3-oxohexan-2-yl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 160982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).