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

C26H35N9O5S3 — CID 51001273

IUPAC(2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N)CC3)n2)c1)C(=O)O
InChIInChI=1S/C26H35N9O5S3/c27-16-6-10-35(11-7-16)26-32-18(15-42-26)14-31-17-3-1-4-19(13-17)43(39,40)34-20-8-12-41-22(20)23(36)33-21(24(37)38)5-2-9-30-25(28)29/h1,3-4,8,12-13,15-16,21,31,34H,2,5-7,9-11,14,27H2,(H,33,36)(H,37,38)(H4,28,29,30)/t21-/m0/s1
InChIKeyASYHARPWRGTXLU-NRFANRHFSA-N
MW649.83 g/mol
LogP1.78
Rot. Bonds14

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

(2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 51001273) has the molecular formula C26H35N9O5S3 and a molecular weight of 649.83 g/mol. Its IUPAC name is (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID51001273
Molecular FormulaC26H35N9O5S3
Molecular Weight649.83 g/mol
Exact Mass649.19
IUPAC Name(2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N)CC3)n2)c1)C(=O)O
InChIInChI=1S/C26H35N9O5S3/c27-16-6-10-35(11-7-16)26-32-18(15-42-26)14-31-17-3-1-4-19(13-17)43(39,40)34-20-8-12-41-22(20)23(36)33-21(24(37)38)5-2-9-30-25(28)29/h1,3-4,8,12-13,15-16,21,31,34H,2,5-7,9-11,14,27H2,(H,33,36)(H,37,38)(H4,28,29,30)/t21-/m0/s1
InChIKeyASYHARPWRGTXLU-NRFANRHFSA-N
XLogP1.78
TPSA231.15 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.83
LogP ≤ 51.78
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 51001273) is (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCC(N)CC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is ASYHARPWRGTXLU-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N9O5S3/c27-16-6-10-35(11-7-16)26-32-18(15-42-26)14-31-17-3-1-4-19(13-17)43(39,40)34-20-8-12-41-22(20)23(36)33-21(24(37)38)5-2-9-30-25(28)29/h1,3-4,8,12-13,15-16,21,31,34H,2,5-7,9-11,14,27H2,(H,33,36)(H,37,38)(H4,28,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 649.83 g/mol, XLogP of 1.78, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[3-[[2-(4-aminopiperidin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 51001273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).