(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

C31H38N10O5S3 — CID 51001112

IUPAC(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
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCN(Cc4cccnc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C31H38N10O5S3/c32-30(33)35-10-3-7-26(29(43)44)38-28(42)27-25(8-15-47-27)39-49(45,46)24-6-1-5-22(16-24)36-18-23-20-48-31(37-23)41-13-11-40(12-14-41)19-21-4-2-9-34-17-21/h1-2,4-6,8-9,15-17,20,26,36,39H,3,7,10-14,18-19H2,(H,38,42)(H,43,44)(H4,32,33,35)/t26-/m0/s1
InChIKeyVSGAGBMMGAFNIR-SANMLTNESA-N
MW726.91 g/mol
LogP2.57
Rot. Bonds16

About (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

(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 (PubChem CID 51001112) has the molecular formula C31H38N10O5S3 and a molecular weight of 726.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51001112
Molecular FormulaC31H38N10O5S3
Molecular Weight726.91 g/mol
Exact Mass726.22
IUPAC Name(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
SMILESNC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCN(Cc4cccnc4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C31H38N10O5S3/c32-30(33)35-10-3-7-26(29(43)44)38-28(42)27-25(8-15-47-27)39-49(45,46)24-6-1-5-22(16-24)36-18-23-20-48-31(37-23)41-13-11-40(12-14-41)19-21-4-2-9-34-17-21/h1-2,4-6,8-9,15-17,20,26,36,39H,3,7,10-14,18-19H2,(H,38,42)(H,43,44)(H4,32,33,35)/t26-/m0/s1
InChIKeyVSGAGBMMGAFNIR-SANMLTNESA-N
XLogP2.57
TPSA221.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 52.57
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-ylmethyl)piperazin-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-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001112) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc(NCc2csc(N3CCN(Cc4cccnc4)CC3)n2)c1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VSGAGBMMGAFNIR-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N10O5S3/c32-30(33)35-10-3-7-26(29(43)44)38-28(42)27-25(8-15-47-27)39-49(45,46)24-6-1-5-22(16-24)36-18-23-20-48-31(37-23)41-13-11-40(12-14-41)19-21-4-2-9-34-17-21/h1-2,4-6,8-9,15-17,20,26,36,39H,3,7,10-14,18-19H2,(H,38,42)(H,43,44)(H4,32,33,35)/t26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 726.91 g/mol, XLogP of 2.57, 16 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-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).