N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide

C31H35N5O4 — CID 67015262

IUPACN-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)c1ccc(CNC(=O)C(CCCN=C(N)N)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H35N5O4/c1-22(37)26-16-14-25(15-17-26)21-35-30(40)27(13-8-18-34-31(32)33)36(28(38)19-23-9-4-2-5-10-23)29(39)20-24-11-6-3-7-12-24/h2-7,9-12,14-17,27H,8,13,18-21H2,1H3,(H,35,40)(H4,32,33,34)
InChIKeyHHNGMPRMXCUCQJ-UHFFFAOYSA-N
MW541.65 g/mol
LogP2.77
Rot. Bonds13

About N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide

N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 67015262) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID67015262
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC NameN-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)c1ccc(CNC(=O)C(CCCN=C(N)N)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H35N5O4/c1-22(37)26-16-14-25(15-17-26)21-35-30(40)27(13-8-18-34-31(32)33)36(28(38)19-23-9-4-2-5-10-23)29(39)20-24-11-6-3-7-12-24/h2-7,9-12,14-17,27H,8,13,18-21H2,1H3,(H,35,40)(H4,32,33,34)
InChIKeyHHNGMPRMXCUCQJ-UHFFFAOYSA-N
XLogP2.77
TPSA147.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
CID 54211311
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(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
acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 161297647
2-[[2-(diacetylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70564251
(2R)-2-[[4-[(carbamoylamino)methyl]phenyl]methyl-[2-(1-methylindol-3-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 54186942
(2S)-2-[benzoyl(ethoxycarbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 174681549
2-(benzylamino)-5-(diaminomethylideneamino)-N-naphthalen-1-ylpentanamide
CID 175342859
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70189514
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide (CID 67015262) is N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)c1ccc(CNC(=O)C(CCCN=C(N)N)N(C(=O)Cc2ccccc2)C(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is HHNGMPRMXCUCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-22(37)26-16-14-25(15-17-26)21-35-30(40)27(13-8-18-34-31(32)33)36(28(38)19-23-9-4-2-5-10-23)29(39)20-24-11-6-3-7-12-24/h2-7,9-12,14-17,27H,8,13,18-21H2,1H3,(H,35,40)(H4,32,33,34).
What are the key properties of N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide?
N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 541.65 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 67015262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).