(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C31H45N5O5 — CID 59625461

IUPAC(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccccc1)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H45N5O5/c1-20(2)17-36(23-14-22(27(38)39)18-35(19-23)29(40)41-31(6,7)8)26(37)24-16-33-28(30(3,4)5)34-25(24)32-15-21-12-10-9-11-13-21/h9-13,16,20,22-23H,14-15,17-19H2,1-8H3,(H,38,39)(H,32,33,34)/t22-,23+/m1/s1
InChIKeySURSPZJTISYZOX-PKTZIBPZSA-N
MW567.73 g/mol
LogP5.19
Rot. Bonds8

About (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 59625461) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID59625461
Molecular FormulaC31H45N5O5
Molecular Weight567.73 g/mol
Exact Mass567.34
IUPAC Name(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccccc1)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H45N5O5/c1-20(2)17-36(23-14-22(27(38)39)18-35(19-23)29(40)41-31(6,7)8)26(37)24-16-33-28(30(3,4)5)34-25(24)32-15-21-12-10-9-11-13-21/h9-13,16,20,22-23H,14-15,17-19H2,1-8H3,(H,38,39)(H,32,33,34)/t22-,23+/m1/s1
InChIKeySURSPZJTISYZOX-PKTZIBPZSA-N
XLogP5.19
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 59625461) is (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccccc1)[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is SURSPZJTISYZOX-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H45N5O5/c1-20(2)17-36(23-14-22(27(38)39)18-35(19-23)29(40)41-31(6,7)8)26(37)24-16-33-28(30(3,4)5)34-25(24)32-15-21-12-10-9-11-13-21/h9-13,16,20,22-23H,14-15,17-19H2,1-8H3,(H,38,39)(H,32,33,34)/t22-,23+/m1/s1.
What are the key properties of (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 567.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-(benzylamino)-2-tert-butylpyrimidine-5-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 59625461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).