[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C30H40F6N10O7 — CID 87264033

IUPAC[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCCC(CN(C=O)OC(=O)c1cnc(NNC(=O)[C@H](CCCCC)CN(O)C=O)nc1C(F)(F)F)C(=O)NN(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C30H40F6N10O7/c1-4-6-8-10-19(15-45(52)17-47)24(49)41-42-27-38-14-21(23(40-27)30(34,35)36)26(51)53-46(18-48)16-20(11-9-7-5-2)25(50)43-44(3)28-37-13-12-22(39-28)29(31,32)33/h12-14,17-20,52H,4-11,15-16H2,1-3H3,(H,41,49)(H,43,50)(H,38,40,42)/t19-,20?/m1/s1
InChIKeyCHTMFIGXYYNUHQ-FIWHBWSRSA-N
MW766.70 g/mol
LogP3.69
Rot. Bonds22

About [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 87264033) has the molecular formula C30H40F6N10O7 and a molecular weight of 766.70 g/mol. Its IUPAC name is [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID87264033
Molecular FormulaC30H40F6N10O7
Molecular Weight766.70 g/mol
Exact Mass766.30
IUPAC Name[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCCCCC(CN(C=O)OC(=O)c1cnc(NNC(=O)[C@H](CCCCC)CN(O)C=O)nc1C(F)(F)F)C(=O)NN(C)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C30H40F6N10O7/c1-4-6-8-10-19(15-45(52)17-47)24(49)41-42-27-38-14-21(23(40-27)30(34,35)36)26(51)53-46(18-48)16-20(11-9-7-5-2)25(50)43-44(3)28-37-13-12-22(39-28)29(31,32)33/h12-14,17-20,52H,4-11,15-16H2,1-3H3,(H,41,49)(H,43,50)(H,38,40,42)/t19-,20?/m1/s1
InChIKeyCHTMFIGXYYNUHQ-FIWHBWSRSA-N
XLogP3.69
TPSA212.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.70
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 87264033) is [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCCCCC(CN(C=O)OC(=O)c1cnc(NNC(=O)[C@H](CCCCC)CN(O)C=O)nc1C(F)(F)F)C(=O)NN(C)c1nccc(C(F)(F)F)n1.
What is the InChIKey of [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is CHTMFIGXYYNUHQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C30H40F6N10O7/c1-4-6-8-10-19(15-45(52)17-47)24(49)41-42-27-38-14-21(23(40-27)30(34,35)36)26(51)53-46(18-48)16-20(11-9-7-5-2)25(50)43-44(3)28-37-13-12-22(39-28)29(31,32)33/h12-14,17-20,52H,4-11,15-16H2,1-3H3,(H,41,49)(H,43,50)(H,38,40,42)/t19-,20?/m1/s1.
What are the key properties of [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
[formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 766.70 g/mol, XLogP of 3.69, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [formyl-[(2R)-2-[[methyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]amino] 2-[2-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]hydrazinyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 87264033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).