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

C26H34N8O5S3 — CID 51001110

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-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(C3CCNCC3)n2)c1)C(=O)O
InChIInChI=1S/C26H34N8O5S3/c27-26(28)30-9-2-5-21(25(36)37)33-23(35)22-20(8-12-40-22)34-42(38,39)19-4-1-3-17(13-19)31-14-18-15-41-24(32-18)16-6-10-29-11-7-16/h1,3-4,8,12-13,15-16,21,29,31,34H,2,5-7,9-11,14H2,(H,33,35)(H,36,37)(H4,27,28,30)/t21-/m0/s1
InChIKeyOMHNFVNFQWQIBK-NRFANRHFSA-N
MW634.81 g/mol
LogP2.32
Rot. Bonds14

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001110) has the molecular formula C26H34N8O5S3 and a molecular weight of 634.81 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-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-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001110
Molecular FormulaC26H34N8O5S3
Molecular Weight634.81 g/mol
Exact Mass634.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-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(C3CCNCC3)n2)c1)C(=O)O
InChIInChI=1S/C26H34N8O5S3/c27-26(28)30-9-2-5-21(25(36)37)33-23(35)22-20(8-12-40-22)34-42(38,39)19-4-1-3-17(13-19)31-14-18-15-41-24(32-18)16-6-10-29-11-7-16/h1,3-4,8,12-13,15-16,21,29,31,34H,2,5-7,9-11,14H2,(H,33,35)(H,36,37)(H4,27,28,30)/t21-/m0/s1
InChIKeyOMHNFVNFQWQIBK-NRFANRHFSA-N
XLogP2.32
TPSA213.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 52.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-piperidin-4-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-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001110) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-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-piperidin-4-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-piperidin-4-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(C3CCNCC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is OMHNFVNFQWQIBK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N8O5S3/c27-26(28)30-9-2-5-21(25(36)37)33-23(35)22-20(8-12-40-22)34-42(38,39)19-4-1-3-17(13-19)31-14-18-15-41-24(32-18)16-6-10-29-11-7-16/h1,3-4,8,12-13,15-16,21,29,31,34H,2,5-7,9-11,14H2,(H,33,35)(H,36,37)(H4,27,28,30)/t21-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 634.81 g/mol, XLogP of 2.32, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2-piperidin-4-yl-1,3-thiazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).