2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate

C30H38FN7O4S — CID 144713318

IUPAC2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(N/C(=N/[C@@]2(CC#N)CCN(C(=O)OCC(C)C)C[C@H]2F)c2c(N)cc[nH]c2=O)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H38FN7O4S/c1-19(2)18-42-29(41)38-11-8-30(7-9-32,24(31)17-38)36-26(25-23(33)6-10-34-27(25)39)35-21-4-5-22(20(3)16-21)28(40)37-12-14-43-15-13-37/h4-6,10,16,19,24H,7-8,11-15,17-18H2,1-3H3,(H,35,36)(H3,33,34,39)/t24-,30+/m1/s1
InChIKeyZTPCZXCUSNVCDX-HLADLETHSA-N
MW611.74 g/mol
LogP3.80
Rot. Bonds7

About 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate

2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate (PubChem CID 144713318) has the molecular formula C30H38FN7O4S and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
PubChem CID144713318
Molecular FormulaC30H38FN7O4S
Molecular Weight611.74 g/mol
Exact Mass611.27
IUPAC Name2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(N/C(=N/[C@@]2(CC#N)CCN(C(=O)OCC(C)C)C[C@H]2F)c2c(N)cc[nH]c2=O)ccc1C(=O)N1CCSCC1
InChIInChI=1S/C30H38FN7O4S/c1-19(2)18-42-29(41)38-11-8-30(7-9-32,24(31)17-38)36-26(25-23(33)6-10-34-27(25)39)35-21-4-5-22(20(3)16-21)28(40)37-12-14-43-15-13-37/h4-6,10,16,19,24H,7-8,11-15,17-18H2,1-3H3,(H,35,36)(H3,33,34,39)/t24-,30+/m1/s1
InChIKeyZTPCZXCUSNVCDX-HLADLETHSA-N
XLogP3.80
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.74
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate (CID 144713318) is 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate is Cc1cc(N/C(=N/[C@@]2(CC#N)CCN(C(=O)OCC(C)C)C[C@H]2F)c2c(N)cc[nH]c2=O)ccc1C(=O)N1CCSCC1.
What is the InChIKey of 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is ZTPCZXCUSNVCDX-HLADLETHSA-N. The full InChI is InChI=1S/C30H38FN7O4S/c1-19(2)18-42-29(41)38-11-8-30(7-9-32,24(31)17-38)36-26(25-23(33)6-10-34-27(25)39)35-21-4-5-22(20(3)16-21)28(40)37-12-14-43-15-13-37/h4-6,10,16,19,24H,7-8,11-15,17-18H2,1-3H3,(H,35,36)(H3,33,34,39)/t24-,30+/m1/s1.
What are the key properties of 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate?
2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R,4R)-4-[[(4-amino-2-oxo-1H-pyridin-3-yl)-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]methylidene]amino]-4-(cyanomethyl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 144713318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).