(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid

C26H33N7O5 — CID 174392189

IUPAC(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCCc1cccc(CN)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O
InChIInChI=1S/C26H33N7O5/c1-5-16-7-6-8-18(14-27)20(16)23(34)31-19(25(36)37)13-15-9-11-17(12-10-15)21-22(28-2)32(29-3)26(38)33(30-4)24(21)35/h6-12,19,28-30H,5,13-14,27H2,1-4H3,(H,31,34)(H,36,37)/t19-/m0/s1
InChIKeyKAEMJXUEWBZGPM-IBGZPJMESA-N
MW523.59 g/mol
LogP0.51
Rot. Bonds11

About (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid

(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 174392189) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
PubChem CID174392189
Molecular FormulaC26H33N7O5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
SMILESCCc1cccc(CN)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O
InChIInChI=1S/C26H33N7O5/c1-5-16-7-6-8-18(14-27)20(16)23(34)31-19(25(36)37)13-15-9-11-17(12-10-15)21-22(28-2)32(29-3)26(38)33(30-4)24(21)35/h6-12,19,28-30H,5,13-14,27H2,1-4H3,(H,31,34)(H,36,37)/t19-/m0/s1
InChIKeyKAEMJXUEWBZGPM-IBGZPJMESA-N
XLogP0.51
TPSA172.51 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-[(2-chloro-6-ethylbenzoyl)amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174441404
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174392192
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10279543
(2S)-2-[(2-chloro-6-propylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 69336696
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 176981017
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid (CID 174392189) is (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is CCc1cccc(CN)c1C(=O)N[C@@H](Cc1ccc(-c2c(NC)n(NC)c(=O)n(NC)c2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is KAEMJXUEWBZGPM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N7O5/c1-5-16-7-6-8-18(14-27)20(16)23(34)31-19(25(36)37)13-15-9-11-17(12-10-15)21-22(28-2)32(29-3)26(38)33(30-4)24(21)35/h6-12,19,28-30H,5,13-14,27H2,1-4H3,(H,31,34)(H,36,37)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid?
(2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 523.59 g/mol, XLogP of 0.51, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(aminomethyl)-6-ethylbenzoyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 174392189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).