N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide

C19H29N7O4 — CID 163535538

IUPACN-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide
SMILESC/N=C(\N)NCCCC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C19H29N7O4/c1-22-19(21)23-9-5-8-14(18(30)25-12-17(29)24-11-15(20)27)26-16(28)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,20,27)(H,24,29)(H,25,30)(H,26,28)(H3,21,22,23)
InChIKeyDWQLZSOGQYEZRH-UHFFFAOYSA-N
MW419.49 g/mol
LogP-2.25
Rot. Bonds12

About N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide

N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 163535538) has the molecular formula C19H29N7O4 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

Compound NameN-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID163535538
Molecular FormulaC19H29N7O4
Molecular Weight419.49 g/mol
Exact Mass419.23
IUPAC NameN-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide
SMILESC/N=C(\N)NCCCC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C19H29N7O4/c1-22-19(21)23-9-5-8-14(18(30)25-12-17(29)24-11-15(20)27)26-16(28)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,20,27)(H,24,29)(H,25,30)(H,26,28)(H3,21,22,23)
InChIKeyDWQLZSOGQYEZRH-UHFFFAOYSA-N
XLogP-2.25
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-8,11-dioxododec-9-enamide
CID 166689374
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 10603817
[4-acetamido-5-[(2-amino-2-oxoethyl)amino]-5-oxopentyl]carbamic acid
CID 138591623
benzyl (4R)-5-(butylamino)-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 7233021
benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
CID 157231787
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
(2S)-2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]acetyl]amino]-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-methylpentanamide
CID 101371457
2-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 175076305
benzyl N-[2-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[(2-chlorophenyl)methoxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 155217397
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide?
The IUPAC name of N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide (CID 163535538) is N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide.
What is the SMILES notation for N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide?
The canonical SMILES for N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide is C/N=C(\N)NCCCC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is DWQLZSOGQYEZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O4/c1-22-19(21)23-9-5-8-14(18(30)25-12-17(29)24-11-15(20)27)26-16(28)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,20,27)(H,24,29)(H,25,30)(H,26,28)(H3,21,22,23).
What are the key properties of N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide?
N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 419.49 g/mol, XLogP of -2.25, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-[(N'-methylcarbamimidoyl)amino]-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 163535538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).