(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide

C23H46N6O6 — CID 146168203

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C23H46N6O6/c1-12(2)9-16(24-7)20(32)29-19(15(6)31)23(35)27-11-26-17(10-13(3)4)21(33)28-18(14(5)30)22(34)25-8/h12-19,24,26,30-31H,9-11H2,1-8H3,(H,25,34)(H,27,35)(H,28,33)(H,29,32)/t14-,15-,16+,17+,18+,19+/m1/s1
InChIKeyBQKMQMNOOYWMFF-SVMUCYCZSA-N
MW502.66 g/mol
LogP-1.82
Rot. Bonds16

About (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide

(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 146168203) has the molecular formula C23H46N6O6 and a molecular weight of 502.66 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide
PubChem CID146168203
Molecular FormulaC23H46N6O6
Molecular Weight502.66 g/mol
Exact Mass502.35
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C)O)[C@@H](C)O
InChIInChI=1S/C23H46N6O6/c1-12(2)9-16(24-7)20(32)29-19(15(6)31)23(35)27-11-26-17(10-13(3)4)21(33)28-18(14(5)30)22(34)25-8/h12-19,24,26,30-31H,9-11H2,1-8H3,(H,25,34)(H,27,35)(H,28,33)(H,29,32)/t14-,15-,16+,17+,18+,19+/m1/s1
InChIKeyBQKMQMNOOYWMFF-SVMUCYCZSA-N
XLogP-1.82
TPSA180.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 5-1.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide with MolForge

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Related Compounds

N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
(2S)-2-acetamido-3-hydroxy-N-methylbutanamide
CID 130699535
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18239139
4-[[1-(carboxymethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[3-hydroxy-2-(methylamino)butanoyl]amino]-4-oxobutanoic acid
CID 170712256
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18236761
N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-8-[[2-[[3-hydroxy-2-[[3-hydroxy-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]-2,10-dimethyl-7-oxoundecanamide
CID 155258929
[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamic acid
CID 174999957
(2S)-4-methyl-2-(methylamino)-N-(2-oxoethyl)pentanamide
CID 155260422
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 145455650

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide (CID 146168203) is (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](C)O)[C@@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide?
The InChIKey is BQKMQMNOOYWMFF-SVMUCYCZSA-N. The full InChI is InChI=1S/C23H46N6O6/c1-12(2)9-16(24-7)20(32)29-19(15(6)31)23(35)27-11-26-17(10-13(3)4)21(33)28-18(14(5)30)22(34)25-8/h12-19,24,26,30-31H,9-11H2,1-8H3,(H,25,34)(H,27,35)(H,28,33)(H,29,32)/t14-,15-,16+,17+,18+,19+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide?
(2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 502.66 g/mol, XLogP of -1.82, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-1-[[[(2S)-1-[[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]methylamino]-1-oxobutan-2-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 146168203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).