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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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).