N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide

C22H49N5O7 — CID 177167257

IUPACN-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide
SMILESCC(C)NCCC(=O)NCC(=O)NC(C=O)CO.CNCC(=O)NCCCC(C)C.CO.CO
InChIInChI=1S/C11H21N3O4.C9H20N2O.2CH4O/c1-8(2)12-4-3-10(17)13-5-11(18)14-9(6-15)7-16;1-8(2)5-4-6-11-9(12)7-10-3;2*1-2/h6,8-9,12,16H,3-5,7H2,1-2H3,(H,13,17)(H,14,18);8,10H,4-7H2,1-3H3,(H,11,12);2*2H,1H3
InChIKeyQUCJQTRRGZJMGO-UHFFFAOYSA-N
MW495.66 g/mol
LogP-1.86
Rot. Bonds15

About N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide

N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide (PubChem CID 177167257) has the molecular formula C22H49N5O7 and a molecular weight of 495.66 g/mol. Its IUPAC name is N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound NameN-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide
PubChem CID177167257
Molecular FormulaC22H49N5O7
Molecular Weight495.66 g/mol
Exact Mass495.36
IUPAC NameN-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide
SMILESCC(C)NCCC(=O)NCC(=O)NC(C=O)CO.CNCC(=O)NCCCC(C)C.CO.CO
InChIInChI=1S/C11H21N3O4.C9H20N2O.2CH4O/c1-8(2)12-4-3-10(17)13-5-11(18)14-9(6-15)7-16;1-8(2)5-4-6-11-9(12)7-10-3;2*1-2/h6,8-9,12,16H,3-5,7H2,1-2H3,(H,13,17)(H,14,18);8,10H,4-7H2,1-3H3,(H,11,12);2*2H,1H3
InChIKeyQUCJQTRRGZJMGO-UHFFFAOYSA-N
XLogP-1.86
TPSA189.12 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 5-1.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
3-hydroxy-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide
CID 176567984
N-(4-hydroxypentyl)-3-(propan-2-ylamino)propanamide
CID 106134458
2-(methylamino)-N-(8-methylnonyl)acetamide
CID 170791103
N-[2-(4-methylpentylamino)-2-oxoethoxy]-3-(propan-2-ylamino)propanamide
CID 176814500
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 119171039
2-[[2-[4-(propan-2-ylamino)butanoylamino]acetyl]amino]acetic acid
CID 61160831
N,3-dimethyl-N-[2-[2-[2-[2-[3-[[2-[[5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 166997106
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
N-(4-methylpentyl)propanamide
CID 54140551

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide?
The IUPAC name of N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide (CID 177167257) is N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide.
What is the SMILES notation for N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide?
The canonical SMILES for N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide is CC(C)NCCC(=O)NCC(=O)NC(C=O)CO.CNCC(=O)NCCCC(C)C.CO.CO.
What is the InChIKey of N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide?
The InChIKey is QUCJQTRRGZJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4.C9H20N2O.2CH4O/c1-8(2)12-4-3-10(17)13-5-11(18)14-9(6-15)7-16;1-8(2)5-4-6-11-9(12)7-10-3;2*1-2/h6,8-9,12,16H,3-5,7H2,1-2H3,(H,13,17)(H,14,18);8,10H,4-7H2,1-3H3,(H,11,12);2*2H,1H3.
What are the key properties of N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide?
N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide has a molecular weight of 495.66 g/mol, XLogP of -1.86, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-hydroxy-3-oxopropan-2-yl)amino]-2-oxoethyl]-3-(propan-2-ylamino)propanamide;methanol;2-(methylamino)-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 177167257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).