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

C29H35N11O5S3 — CID 51001275

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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(c4ncccn4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C29H35N11O5S3/c30-27(31)32-8-2-6-23(26(42)43)37-25(41)24-22(7-15-46-24)38-48(44,45)21-5-1-4-19(16-21)35-17-20-18-47-29(36-20)40-13-11-39(12-14-40)28-33-9-3-10-34-28/h1,3-5,7,9-10,15-16,18,23,35,38H,2,6,8,11-14,17H2,(H,37,41)(H,42,43)(H4,30,31,32)/t23-/m0/s1
InChIKeyMRTAVUIQJDMSIL-QHCPKHFHSA-N
MW713.87 g/mol
LogP1.97
Rot. Bonds15

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 51001275) 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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID51001275
Molecular FormulaC29H35N11O5S3
Molecular Weight713.87 g/mol
Exact Mass713.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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(c4ncccn4)CC3)n2)c1)C(=O)O
InChIInChI=1S/C29H35N11O5S3/c30-27(31)32-8-2-6-23(26(42)43)37-25(41)24-22(7-15-46-24)38-48(44,45)21-5-1-4-19(16-21)35-17-20-18-47-29(36-20)40-13-11-39(12-14-40)28-33-9-3-10-34-28/h1,3-5,7,9-10,15-16,18,23,35,38H,2,6,8,11-14,17H2,(H,37,41)(H,42,43)(H4,30,31,32)/t23-/m0/s1
InChIKeyMRTAVUIQJDMSIL-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 51001275) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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-pyrimidin-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-pyrimidin-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(c4ncccn4)CC3)n2)c1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is MRTAVUIQJDMSIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35N11O5S3/c30-27(31)32-8-2-6-23(26(42)43)37-25(41)24-22(7-15-46-24)38-48(44,45)21-5-1-4-19(16-21)35-17-20-18-47-29(36-20)40-13-11-39(12-14-40)28-33-9-3-10-34-28/h1,3-5,7,9-10,15-16,18,23,35,38H,2,6,8,11-14,17H2,(H,37,41)(H,42,43)(H4,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[[2-(4-pyrimidin-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-pyrimidin-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-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 51001275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).