benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate

C36H49N9O4 — CID 142900668

About benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 142900668) has the molecular formula C36H49N9O4 and a molecular weight of 671.85 g/mol. Its IUPAC name is benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 142900668
• Molecular Formula: C36H49N9O4
• Molecular Weight: 671.85 g/mol
• Exact Mass: 671.39
• IUPAC Name: benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)NC(CC(C)C)C(N)=O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C36H49N9O4/c1-4-27-33(40-22-41-34(27)45-17-14-25(15-18-45)28-13-12-26-11-8-16-38-32(26)42-28)39-20-30(35(47)43-29(31(37)46)19-23(2)3)44-36(48)49-21-24-9-6-5-7-10-24/h5-7,9-10,12-13,22-23,25,29-30H,4,8,11,14-21H2,1-3H3,(H2,37,46)(H,38,42)(H,43,47)(H,44,48)(H,39,40,41)
• InChIKey: SYLBMMCPBVHWDU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 176.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.85
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate (CID 142900668) is benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate is CCc1c(NCC(NC(=O)OCc2ccccc2)C(=O)NC(CC(C)C)C(N)=O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SYLBMMCPBVHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O4/c1-4-27-33(40-22-41-34(27)45-17-14-25(15-18-45)28-13-12-26-11-8-16-38-32(26)42-28)39-20-30(35(47)43-29(31(37)46)19-23(2)3)44-36(48)49-21-24-9-6-5-7-10-24/h5-7,9-10,12-13,22-23,25,29-30H,4,8,11,14-21H2,1-3H3,(H2,37,46)(H,38,42)(H,43,47)(H,44,48)(H,39,40,41).

What are the key properties of benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 671.85 g/mol, XLogP of 3.90, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142900668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).