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

C30H36N10O5S3 — CID 51001191

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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(c4cccnc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C30H36N10O5S3/c31-29(32)34-10-3-7-25(28(42)43)37-27(41)26-24(8-15-46-26)38-48(44,45)23-6-1-4-20(16-23)35-17-21-19-47-30(36-21)40-13-11-39(12-14-40)22-5-2-9-33-18-22/h1-2,4-6,8-9,15-16,18-19,25,35,38H,3,7,10-14,17H2,(H,37,41)(H,42,43)(H4,31,32,34)/t25-/m0/s1
InChIKeyALOKRVOTHSNFRB-VWLOTQADSA-N
MW712.88 g/mol
LogP2.58
Rot. Bonds15

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001191) has the molecular formula C30H36N10O5S3 and a molecular weight of 712.88 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001191
Molecular FormulaC30H36N10O5S3
Molecular Weight712.88 g/mol
Exact Mass712.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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(c4cccnc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C30H36N10O5S3/c31-29(32)34-10-3-7-25(28(42)43)37-27(41)26-24(8-15-46-26)38-48(44,45)23-6-1-4-20(16-23)35-17-21-19-47-30(36-21)40-13-11-39(12-14-40)22-5-2-9-33-18-22/h1-2,4-6,8-9,15-16,18-19,25,35,38H,3,7,10-14,17H2,(H,37,41)(H,42,43)(H4,31,32,34)/t25-/m0/s1
InChIKeyALOKRVOTHSNFRB-VWLOTQADSA-N
XLogP2.58
TPSA221.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(4-pyridin-3-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-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001191) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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-pyridin-3-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-pyridin-3-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(c4cccnc4)CC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is ALOKRVOTHSNFRB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N10O5S3/c31-29(32)34-10-3-7-25(28(42)43)37-27(41)26-24(8-15-46-26)38-48(44,45)23-6-1-4-20(16-23)35-17-21-19-47-30(36-21)40-13-11-39(12-14-40)22-5-2-9-33-18-22/h1-2,4-6,8-9,15-16,18-19,25,35,38H,3,7,10-14,17H2,(H,37,41)(H,42,43)(H4,31,32,34)/t25-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-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-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 712.88 g/mol, XLogP of 2.58, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyridin-3-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).