(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate

C27H36N6O6 — CID 142031228

IUPAC(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate
SMILESC=CCOC=O.[H]/N=C(\N)c1ccc(CC(NC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C23H30N6O4.C4H6O2/c1-27-19(12-14-2-6-16(7-3-14)21(25)26)23(33)29-18(10-11-20(30)31)22(32)28-13-15-4-8-17(24)9-5-15;1-2-3-6-4-5/h2-9,18-19,27H,10-13,24H2,1H3,(H3,25,26)(H,28,32)(H,29,33)(H,30,31);2,4H,1,3H2/t18-,19?;/m0./s1
InChIKeyNOMNINITJYLMHY-HMEPSURWSA-N
MW540.62 g/mol
LogP0.69
Rot. Bonds15

About (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate

(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate (PubChem CID 142031228) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate.

Molecular Properties

Compound Name(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate
PubChem CID142031228
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate
SMILESC=CCOC=O.[H]/N=C(\N)c1ccc(CC(NC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C23H30N6O4.C4H6O2/c1-27-19(12-14-2-6-16(7-3-14)21(25)26)23(33)29-18(10-11-20(30)31)22(32)28-13-15-4-8-17(24)9-5-15;1-2-3-6-4-5/h2-9,18-19,27H,10-13,24H2,1H3,(H3,25,26)(H,28,32)(H,29,33)(H,30,31);2,4H,1,3H2/t18-,19?;/m0./s1
InChIKeyNOMNINITJYLMHY-HMEPSURWSA-N
XLogP0.69
TPSA209.72 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 50.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-[4-(4-methoxyphenyl)phenyl]propanoyl]amino]pentanediamide
CID 58594894
5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
CID 68614886
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
CID 58594928
CID 158674987
CID 158674987
(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
CID 158810034
(2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 46191569
N-[(2S)-1-[[1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octanamide
CID 58560128
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
(2R)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56670442
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate?
The IUPAC name of (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate (CID 142031228) is (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate.
What is the SMILES notation for (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate?
The canonical SMILES for (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate is C=CCOC=O.[H]/N=C(\N)c1ccc(CC(NC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccc(N)cc2)cc1.
What is the InChIKey of (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate?
The InChIKey is NOMNINITJYLMHY-HMEPSURWSA-N. The full InChI is InChI=1S/C23H30N6O4.C4H6O2/c1-27-19(12-14-2-6-16(7-3-14)21(25)26)23(33)29-18(10-11-20(30)31)22(32)28-13-15-4-8-17(24)9-5-15;1-2-3-6-4-5/h2-9,18-19,27H,10-13,24H2,1H3,(H3,25,26)(H,28,32)(H,29,33)(H,30,31);2,4H,1,3H2/t18-,19?;/m0./s1.
What are the key properties of (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate?
(4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate has a molecular weight of 540.62 g/mol, XLogP of 0.69, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(4-aminophenyl)methylamino]-4-[[3-(4-carbamimidoylphenyl)-2-(methylamino)propanoyl]amino]-5-oxopentanoic acid;prop-2-enyl formate is sourced from PubChem (CID 142031228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).