(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C23H27N7O5S2 — CID 59159569

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2ccccn2)c1)C(=O)O
InChIInChI=1S/C23H27N7O5S2/c24-23(25)27-11-4-8-19(22(32)33)29-21(31)20-18(9-12-36-20)30-37(34,35)17-7-3-6-15(13-17)28-14-16-5-1-2-10-26-16/h1-3,5-7,9-10,12-13,19,28,30H,4,8,11,14H2,(H,29,31)(H,32,33)(H4,24,25,27)/t19-/m0/s1
InChIKeyCDPTVBRXBDKYQV-IBGZPJMESA-N
MW545.65 g/mol
LogP1.79
Rot. Bonds13

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159569) has the molecular formula C23H27N7O5S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID59159569
Molecular FormulaC23H27N7O5S2
Molecular Weight545.65 g/mol
Exact Mass545.15
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2ccccn2)c1)C(=O)O
InChIInChI=1S/C23H27N7O5S2/c24-23(25)27-11-4-8-19(22(32)33)29-21(31)20-18(9-12-36-20)30-37(34,35)17-7-3-6-15(13-17)28-14-16-5-1-2-10-26-16/h1-3,5-7,9-10,12-13,19,28,30H,4,8,11,14H2,(H,29,31)(H,32,33)(H4,24,25,27)/t19-/m0/s1
InChIKeyCDPTVBRXBDKYQV-IBGZPJMESA-N
XLogP1.79
TPSA201.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 51.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159569) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2ccccn2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is CDPTVBRXBDKYQV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N7O5S2/c24-23(25)27-11-4-8-19(22(32)33)29-21(31)20-18(9-12-36-20)30-37(34,35)17-7-3-6-15(13-17)28-14-16-5-1-2-10-26-16/h1-3,5-7,9-10,12-13,19,28,30H,4,8,11,14H2,(H,29,31)(H,32,33)(H4,24,25,27)/t19-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 545.65 g/mol, XLogP of 1.79, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(pyridin-2-ylmethylamino)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).