(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C30H30N4O3S — CID 155554899

IUPAC(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc(-c2ccccc2)c(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C30H30N4O3S/c31-30(32)33-18-10-17-24(29(36)37)34-28(35)25-19-23(20-11-4-1-5-12-20)27(38-25)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,26H,10,17-18H2,(H,34,35)(H,36,37)(H4,31,32,33)/t24-/m0/s1
InChIKeyAQOXPCVLOWHDHY-DEOSSOPVSA-N
MW526.66 g/mol
LogP4.83
Rot. Bonds11

About (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155554899) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155554899
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Name(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc(-c2ccccc2)c(C(c2ccccc2)c2ccccc2)s1)C(=O)O
InChIInChI=1S/C30H30N4O3S/c31-30(32)33-18-10-17-24(29(36)37)34-28(35)25-19-23(20-11-4-1-5-12-20)27(38-25)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,26H,10,17-18H2,(H,34,35)(H,36,37)(H4,31,32,33)/t24-/m0/s1
InChIKeyAQOXPCVLOWHDHY-DEOSSOPVSA-N
XLogP4.83
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.83
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

N~2~-[4-(4-Phenylthiophen-2-Yl)benzoyl]-L-Alpha-Glutamine
CID 57336496
(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CID 145996525
3-Biphenyl-4-yl-3-{[5-(3-guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-propionic acid
CID 9849008
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
(2R)-2-[(4-benzhydrylbenzoyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44426481
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510486
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155518058
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155554899) is (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1cc(-c2ccccc2)c(C(c2ccccc2)c2ccccc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is AQOXPCVLOWHDHY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N4O3S/c31-30(32)33-18-10-17-24(29(36)37)34-28(35)25-19-23(20-11-4-1-5-12-20)27(38-25)26(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,19,24,26H,10,17-18H2,(H,34,35)(H,36,37)(H4,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 526.66 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155554899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).