N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide

C26H43N3O5 — CID 88613353

IUPACN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide
SMILESCC(C)CC(C(O)CC(C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)N(C=O)OCc1ccccc1
InChIInChI=1S/C26H43N3O5/c1-17(2)12-22(25(27)32)28-26(33)21(19(5)6)14-24(31)23(13-18(3)4)29(16-30)34-15-20-10-8-7-9-11-20/h7-11,16-19,21-24,31H,12-15H2,1-6H3,(H2,27,32)(H,28,33)/t21?,22-,23?,24?/m0/s1
InChIKeyGRAFTWDZVWKVJB-REDCPHJYSA-N
MW477.65 g/mol
LogP3.03
Rot. Bonds16

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide (PubChem CID 88613353) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide
PubChem CID88613353
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide
SMILESCC(C)CC(C(O)CC(C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)N(C=O)OCc1ccccc1
InChIInChI=1S/C26H43N3O5/c1-17(2)12-22(25(27)32)28-26(33)21(19(5)6)14-24(31)23(13-18(3)4)29(16-30)34-15-20-10-8-7-9-11-20/h7-11,16-19,21-24,31H,12-15H2,1-6H3,(H2,27,32)(H,28,33)/t21?,22-,23?,24?/m0/s1
InChIKeyGRAFTWDZVWKVJB-REDCPHJYSA-N
XLogP3.03
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-(carbamoylamino)-4-methyl-N-phenylmethoxypentanamide
CID 60668454
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide?
The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide (CID 88613353) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide?
The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide is CC(C)CC(C(O)CC(C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)N(C=O)OCc1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide?
The InChIKey is GRAFTWDZVWKVJB-REDCPHJYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-17(2)12-22(25(27)32)28-26(33)21(19(5)6)14-24(31)23(13-18(3)4)29(16-30)34-15-20-10-8-7-9-11-20/h7-11,16-19,21-24,31H,12-15H2,1-6H3,(H2,27,32)(H,28,33)/t21?,22-,23?,24?/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide?
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide has a molecular weight of 477.65 g/mol, XLogP of 3.03, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-5-[formyl(phenylmethoxy)amino]-4-hydroxy-7-methyl-2-propan-2-yloctanamide is sourced from PubChem (CID 88613353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).