(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C25H33N9O5S3 — CID 50915134

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCNCC3)n2)c1)C(=O)O
InChIInChI=1S/C25H33N9O5S3/c26-24(27)29-7-2-5-20(23(36)37)32-22(35)21-19(6-12-40-21)33-42(38,39)18-4-1-3-16(13-18)30-14-17-15-41-25(31-17)34-10-8-28-9-11-34/h1,3-4,6,12-13,15,20,28,30,33H,2,5,7-11,14H2,(H,32,35)(H,36,37)(H4,26,27,29)/t20-/m0/s1
InChIKeyASZRCNQCFLHESI-FQEVSTJZSA-N
MW635.80 g/mol
LogP1.26
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 50915134) has the molecular formula C25H33N9O5S3 and a molecular weight of 635.80 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID50915134
Molecular FormulaC25H33N9O5S3
Molecular Weight635.80 g/mol
Exact Mass635.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCNCC3)n2)c1)C(=O)O
InChIInChI=1S/C25H33N9O5S3/c26-24(27)29-7-2-5-20(23(36)37)32-22(35)21-19(6-12-40-21)33-42(38,39)18-4-1-3-16(13-18)30-14-17-15-41-25(31-17)34-10-8-28-9-11-34/h1,3-4,6,12-13,15,20,28,30,33H,2,5,7-11,14H2,(H,32,35)(H,36,37)(H4,26,27,29)/t20-/m0/s1
InChIKeyASZRCNQCFLHESI-FQEVSTJZSA-N
XLogP1.26
TPSA217.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 51.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 50915134) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCNCC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is ASZRCNQCFLHESI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N9O5S3/c26-24(27)29-7-2-5-20(23(36)37)32-22(35)21-19(6-12-40-21)33-42(38,39)18-4-1-3-16(13-18)30-14-17-15-41-25(31-17)34-10-8-28-9-11-34/h1,3-4,6,12-13,15,20,28,30,33H,2,5,7-11,14H2,(H,32,35)(H,36,37)(H4,26,27,29)/t20-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 635.80 g/mol, XLogP of 1.26, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 50915134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).