(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium

C35H70N6O7Y — CID 170595573

IUPAC(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium
SMILESCC.CC.CC.CC(=O)CCCN(C)O.CCCC(=O)NC(C(=O)N[C@@H](CCCNC)C(=O)Nc1ccc(CO)cc1)C(C)C.NC=O.[Y]
InChIInChI=1S/C22H36N4O4.C6H13NO2.3C2H6.CH3NO.Y/c1-5-7-19(28)26-20(15(2)3)22(30)25-18(8-6-13-23-4)21(29)24-17-11-9-16(14-27)10-12-17;1-6(8)4-3-5-7(2)9;3*1-2;2-1-3;/h9-12,15,18,20,23,27H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28);9H,3-5H2,1-2H3;3*1-2H3;1H,(H2,2,3);/t18-,20?;;;;;;/m0....../s1
InChIKeyKDNSZONCBCWZFJ-BWQGWHEHSA-N
MW775.89 g/mol
LogP4.40
Rot. Bonds17

About (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium

(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium (PubChem CID 170595573) has the molecular formula C35H70N6O7Y and a molecular weight of 775.89 g/mol. Its IUPAC name is (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium.

Molecular Properties

Compound Name(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium
PubChem CID170595573
Molecular FormulaC35H70N6O7Y
Molecular Weight775.89 g/mol
Exact Mass775.44
IUPAC Name(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium
SMILESCC.CC.CC.CC(=O)CCCN(C)O.CCCC(=O)NC(C(=O)N[C@@H](CCCNC)C(=O)Nc1ccc(CO)cc1)C(C)C.NC=O.[Y]
InChIInChI=1S/C22H36N4O4.C6H13NO2.3C2H6.CH3NO.Y/c1-5-7-19(28)26-20(15(2)3)22(30)25-18(8-6-13-23-4)21(29)24-17-11-9-16(14-27)10-12-17;1-6(8)4-3-5-7(2)9;3*1-2;2-1-3;/h9-12,15,18,20,23,27H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28);9H,3-5H2,1-2H3;3*1-2H3;1H,(H2,2,3);/t18-,20?;;;;;;/m0....../s1
InChIKeyKDNSZONCBCWZFJ-BWQGWHEHSA-N
XLogP4.40
TPSA203.19 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.89
LogP ≤ 54.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-(3-oxobutyl)carbamate;ethane;N-(3-methyl-1-oxobutan-2-yl)butanamide
CID 170595677
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
ethyl 7-[[(2S)-1-[[(2S)-1-[4-(bromomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 135339909
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium?
The IUPAC name of (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium (CID 170595573) is (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium.
What is the SMILES notation for (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium?
The canonical SMILES for (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium is CC.CC.CC.CC(=O)CCCN(C)O.CCCC(=O)NC(C(=O)N[C@@H](CCCNC)C(=O)Nc1ccc(CO)cc1)C(C)C.NC=O.[Y].
What is the InChIKey of (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium?
The InChIKey is KDNSZONCBCWZFJ-BWQGWHEHSA-N. The full InChI is InChI=1S/C22H36N4O4.C6H13NO2.3C2H6.CH3NO.Y/c1-5-7-19(28)26-20(15(2)3)22(30)25-18(8-6-13-23-4)21(29)24-17-11-9-16(14-27)10-12-17;1-6(8)4-3-5-7(2)9;3*1-2;2-1-3;/h9-12,15,18,20,23,27H,5-8,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28);9H,3-5H2,1-2H3;3*1-2H3;1H,(H2,2,3);/t18-,20?;;;;;;/m0....../s1.
What are the key properties of (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium?
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium has a molecular weight of 775.89 g/mol, XLogP of 4.40, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium is sourced from PubChem (CID 170595573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).