1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid

C20H29N5O4 — CID 11682835

IUPAC1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESNC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1
InChIInChI=1S/C20H29N5O4/c21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29/h1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t15-/m1/s1
InChIKeyUHJHLRBTNTZINQ-OAHLLOKOSA-N
MW403.48 g/mol
LogP0.14
Rot. Bonds12

About 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid

1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid (PubChem CID 11682835) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
PubChem CID11682835
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESNC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1
InChIInChI=1S/C20H29N5O4/c21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29/h1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t15-/m1/s1
InChIKeyUHJHLRBTNTZINQ-OAHLLOKOSA-N
XLogP0.14
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
5-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;4-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid;1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid;5-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
CID 159817947
N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
CID 11656698
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
2-amino-5-(diaminomethylideneamino)-N-[3-[3-[5-[[2-[[2-(2-methoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]pentylamino]propylamino]propyl]pentanamide
CID 20642657
(2S)-N-[2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 131711032
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 71500402
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid (CID 11682835) is 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid is NC(N)=NCCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1(C(=O)O)CC1.
What is the InChIKey of 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is UHJHLRBTNTZINQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N5O4/c21-19(22)24-11-5-4-10-23-17(27)15(12-14-6-2-1-3-7-14)25-16(26)13-20(8-9-20)18(28)29/h1-3,6-7,15H,4-5,8-13H2,(H,23,27)(H,25,26)(H,28,29)(H4,21,22,24)/t15-/m1/s1.
What are the key properties of 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid?
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 0.14, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11682835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).