(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C26H30N4O5S — CID 155535658

IUPAC(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s2)cc1
InChIInChI=1S/C26H30N4O5S/c1-34-18-9-5-16(6-10-18)23(17-7-11-19(35-2)12-8-17)21-13-14-22(36-21)24(31)30-20(25(32)33)4-3-15-29-26(27)28/h5-14,20,23H,3-4,15H2,1-2H3,(H,30,31)(H,32,33)(H4,27,28,29)/t20-/m0/s1
InChIKeyAJARGXRFXXZXFA-FQEVSTJZSA-N
MW510.62 g/mol
LogP3.18
Rot. Bonds12

About (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155535658) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155535658
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s2)cc1
InChIInChI=1S/C26H30N4O5S/c1-34-18-9-5-16(6-10-18)23(17-7-11-19(35-2)12-8-17)21-13-14-22(36-21)24(31)30-20(25(32)33)4-3-15-29-26(27)28/h5-14,20,23H,3-4,15H2,1-2H3,(H,30,31)(H,32,33)(H4,27,28,29)/t20-/m0/s1
InChIKeyAJARGXRFXXZXFA-FQEVSTJZSA-N
XLogP3.18
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(5-benzhydrylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 143710061
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(2S)-5-[[amino(pyridin-2-yl)methylidene]amino]-2-[(5-benzhydrylthiophene-2-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622191
(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 174603013
2-[(2-benzhydryl-4-methyl-1,3-oxazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 123280512
(2S)-2-[(2-benzhydryl-5-methyl-1H-imidazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 91827354
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-methoxyphenyl)-2-(phenyliminocarbamoylamino)propanoyl]amino]pentanoic acid
CID 69203193
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155535658) is (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is COc1ccc(C(c2ccc(OC)cc2)c2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s2)cc1.
What is the InChIKey of (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is AJARGXRFXXZXFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-34-18-9-5-16(6-10-18)23(17-7-11-19(35-2)12-8-17)21-13-14-22(36-21)24(31)30-20(25(32)33)4-3-15-29-26(27)28/h5-14,20,23H,3-4,15H2,1-2H3,(H,30,31)(H,32,33)(H4,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 510.62 g/mol, XLogP of 3.18, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[bis(4-methoxyphenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155535658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).