tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C34H37F6N7O6 — CID 59293618

IUPACtert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3OC3CCCC3)ncn2)C1
InChIInChI=1S/C34H37F6N7O6/c1-32(2,3)53-31(50)47-9-8-20(15-47)52-28-22(42)11-18(34(38,39)40)13-24(28)46-30(49)26-14-25(43-16-44-26)29(48)45-23-12-17(33(35,36)37)10-21(41)27(23)51-19-6-4-5-7-19/h10-14,16,19-20H,4-9,15,41-42H2,1-3H3,(H,45,48)(H,46,49)/t20-/m1/s1
InChIKeyZOXWVYTXWONEAS-HXUWFJFHSA-N
MW753.70 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293618) has the molecular formula C34H37F6N7O6 and a molecular weight of 753.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293618
Molecular FormulaC34H37F6N7O6
Molecular Weight753.70 g/mol
Exact Mass753.27
IUPAC Nametert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3OC3CCCC3)ncn2)C1
InChIInChI=1S/C34H37F6N7O6/c1-32(2,3)53-31(50)47-9-8-20(15-47)52-28-22(42)11-18(34(38,39)40)13-24(28)46-30(49)26-14-25(43-16-44-26)29(48)45-23-12-17(33(35,36)37)10-21(41)27(23)51-19-6-4-5-7-19/h10-14,16,19-20H,4-9,15,41-42H2,1-3H3,(H,45,48)(H,46,49)/t20-/m1/s1
InChIKeyZOXWVYTXWONEAS-HXUWFJFHSA-N
XLogP6.89
TPSA184.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.70
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293618) is tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(N)c3OC3CCCC3)ncn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is ZOXWVYTXWONEAS-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H37F6N7O6/c1-32(2,3)53-31(50)47-9-8-20(15-47)52-28-22(42)11-18(34(38,39)40)13-24(28)46-30(49)26-14-25(43-16-44-26)29(48)45-23-12-17(33(35,36)37)10-21(41)27(23)51-19-6-4-5-7-19/h10-14,16,19-20H,4-9,15,41-42H2,1-3H3,(H,45,48)(H,46,49)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 753.70 g/mol, XLogP of 6.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).