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

C29H35N11O5S3 — CID 51001451

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-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(N3CCN(c4cnccn4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C29H35N11O5S3/c30-28(31)34-7-2-5-23(27(42)43)37-26(41)25-22(6-14-46-25)38-48(44,45)21-4-1-3-19(15-21)35-16-20-18-47-29(36-20)40-12-10-39(11-13-40)24-17-32-8-9-33-24/h1,3-4,6,8-9,14-15,17-18,23,35,38H,2,5,7,10-13,16H2,(H,37,41)(H,42,43)(H4,30,31,34)/t23-/m0/s1
InChIKeyWLDVGPZUSXFKQT-QHCPKHFHSA-N
MW713.87 g/mol
LogP1.97
Rot. Bonds15

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001451) has the molecular formula C29H35N11O5S3 and a molecular weight of 713.87 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-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-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001451
Molecular FormulaC29H35N11O5S3
Molecular Weight713.87 g/mol
Exact Mass713.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-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(N3CCN(c4cnccn4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C29H35N11O5S3/c30-28(31)34-7-2-5-23(27(42)43)37-26(41)25-22(6-14-46-25)38-48(44,45)21-4-1-3-19(15-21)35-16-20-18-47-29(36-20)40-12-10-39(11-13-40)24-17-32-8-9-33-24/h1,3-4,6,8-9,14-15,17-18,23,35,38H,2,5,7,10-13,16H2,(H,37,41)(H,42,43)(H4,30,31,34)/t23-/m0/s1
InChIKeyWLDVGPZUSXFKQT-QHCPKHFHSA-N
XLogP1.97
TPSA234.15 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.87
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001112
5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 75599199
5-(diaminomethylideneamino)-2-[[3-[[3-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 75599234
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159612
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-(2-pyridin-3-ylethyl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159537
(2S)-2-[[3-[(3-boronophenyl)sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70309421
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2-pyrimidin-5-ylphenyl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159617
(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 59159632
(2S)-2-[[3-(1-benzothiophen-2-ylsulfonylamino)thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 59159544
(2S)-5-(diaminomethylideneamino)-2-[[3-[(2,5-dimethyl-1H-imidazol-4-yl)sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 134146935
(2S)-2-[[3-[[3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]-5-(diaminomethylamino)pentanoic acid
CID 69098318
(2S)-5-(diaminomethylideneamino)-2-[[3-[[5-[2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-7-yl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 51001605

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-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-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001451) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-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-(4-pyrazin-2-ylpiperazin-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-(4-pyrazin-2-ylpiperazin-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(N3CCN(c4cnccn4)CC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is WLDVGPZUSXFKQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N11O5S3/c30-28(31)34-7-2-5-23(27(42)43)37-26(41)25-22(6-14-46-25)38-48(44,45)21-4-1-3-19(15-21)35-16-20-18-47-29(36-20)40-12-10-39(11-13-40)24-17-32-8-9-33-24/h1,3-4,6,8-9,14-15,17-18,23,35,38H,2,5,7,10-13,16H2,(H,37,41)(H,42,43)(H4,30,31,34)/t23-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 713.87 g/mol, XLogP of 1.97, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrazin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).