(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C24H27Cl2N5O4 — CID 122533156

IUPAC(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNC(N)=NC1CCC(C(=O)Nc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CC1
InChIInChI=1S/C24H27Cl2N5O4/c25-17-2-1-3-18(26)20(17)22(33)31-19(23(34)35)12-13-4-8-15(9-5-13)29-21(32)14-6-10-16(11-7-14)30-24(27)28/h1-5,8-9,14,16,19H,6-7,10-12H2,(H,29,32)(H,31,33)(H,34,35)(H4,27,28,30)/t14?,16?,19-/m0/s1
InChIKeyDAYCPXRCQUQEKK-KJXMEXGPSA-N
MW520.42 g/mol
LogP3.19
Rot. Bonds8

About (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 122533156) has the molecular formula C24H27Cl2N5O4 and a molecular weight of 520.42 g/mol. Its IUPAC name is (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID122533156
Molecular FormulaC24H27Cl2N5O4
Molecular Weight520.42 g/mol
Exact Mass519.14
IUPAC Name(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESNC(N)=NC1CCC(C(=O)Nc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CC1
InChIInChI=1S/C24H27Cl2N5O4/c25-17-2-1-3-18(26)20(17)22(33)31-19(23(34)35)12-13-4-8-15(9-5-13)29-21(32)14-6-10-16(11-7-14)30-24(27)28/h1-5,8-9,14,16,19H,6-7,10-12H2,(H,29,32)(H,31,33)(H,34,35)(H4,27,28,30)/t14?,16?,19-/m0/s1
InChIKeyDAYCPXRCQUQEKK-KJXMEXGPSA-N
XLogP3.19
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[(1S,3R)-3-(pyridin-2-ylamino)cyclopentanecarbonyl]amino]phenyl]propanoic acid
CID 122532880
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69073967
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-fluorobenzenecarbothioyl)amino]propanoic acid
CID 12042605
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(1S,3S)-3-[(N,N'-dimethylcarbamimidoyl)amino]cyclopentyl]-2-oxoethyl]phenyl]propanoic acid
CID 158044788

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 122533156) is (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is NC(N)=NC1CCC(C(=O)Nc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is DAYCPXRCQUQEKK-KJXMEXGPSA-N. The full InChI is InChI=1S/C24H27Cl2N5O4/c25-17-2-1-3-18(26)20(17)22(33)31-19(23(34)35)12-13-4-8-15(9-5-13)29-21(32)14-6-10-16(11-7-14)30-24(27)28/h1-5,8-9,14,16,19H,6-7,10-12H2,(H,29,32)(H,31,33)(H,34,35)(H4,27,28,30)/t14?,16?,19-/m0/s1.
What are the key properties of (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 520.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 122533156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).