tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate

C32H45N7O5 — CID 59625198

About tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate

tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate (PubChem CID 59625198) has the molecular formula C32H45N7O5 and a molecular weight of 607.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate
• PubChem CID: 59625198
• Molecular Formula: C32H45N7O5
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.35
• IUPAC Name: tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate
• SMILES: CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H](CNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C32H45N7O5/c1-21(2)20-39(25(19-37-30(42)44-32(6,7)8)27(40)35-16-22-11-9-13-33-15-22)28(41)24-18-36-29(31(3,4)5)38-26(24)34-17-23-12-10-14-43-23/h9-15,18,21,25H,16-17,19-20H2,1-8H3,(H,35,40)(H,37,42)(H,34,36,38)/t25-/m0/s1
• InChIKey: UAHKFYNHFIFWNY-VWLOTQADSA-N
• XLogP: 4.68
• TPSA: 151.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate (CID 59625198) is tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate is CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)[C@@H](CNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate?

The InChIKey is UAHKFYNHFIFWNY-VWLOTQADSA-N. The full InChI is InChI=1S/C32H45N7O5/c1-21(2)20-39(25(19-37-30(42)44-32(6,7)8)27(40)35-16-22-11-9-13-33-15-22)28(41)24-18-36-29(31(3,4)5)38-26(24)34-17-23-12-10-14-43-23/h9-15,18,21,25H,16-17,19-20H2,1-8H3,(H,35,40)(H,37,42)(H,34,36,38)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate?

tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate has a molecular weight of 607.76 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]-3-oxo-3-(pyridin-3-ylmethylamino)propyl]carbamate is sourced from PubChem (CID 59625198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).