(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C25H26Cl2N4O3S — CID 155518058

IUPAC(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
InChIKeyIYEVEBSAVHGBPY-IBGZPJMESA-N
MW533.48 g/mol
LogP4.78
Rot. Bonds10

About (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155518058) has the molecular formula C25H26Cl2N4O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155518058
Molecular FormulaC25H26Cl2N4O3S
Molecular Weight533.48 g/mol
Exact Mass532.11
IUPAC Name(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1
InChIKeyIYEVEBSAVHGBPY-IBGZPJMESA-N
XLogP4.78
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 54.78
H-Bond Donors ≤ 54
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

(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CID 145996525
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510486
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155526496
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155527368
(2S)-2-[(5-benzhydryl-3-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155534696
(5-Benzhydryl-4-methylthiophene-2-carbonyl)-L-arginine
CID 155535683
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535693
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155536326
(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155554899
(2S)-2-[[5-[bis(4-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155557328
(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155558856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155518058) is (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1cc(C(c2cccc(Cl)c2)c2cccc(Cl)c2)sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is IYEVEBSAVHGBPY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26Cl2N4O3S/c1-14-11-20(21(15-5-2-7-17(26)12-15)16-6-3-8-18(27)13-16)35-22(14)23(32)31-19(24(33)34)9-4-10-30-25(28)29/h2-3,5-8,11-13,19,21H,4,9-10H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 533.48 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155518058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).