tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate

C34H44BrN7O4 — CID 59593227

About tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate

tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (PubChem CID 59593227) has the molecular formula C34H44BrN7O4 and a molecular weight of 694.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 59593227
• Molecular Formula: C34H44BrN7O4
• Molecular Weight: 694.68 g/mol
• Exact Mass: 693.26
• IUPAC Name: tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• SMILES: Cc1nc(NC[C@H](NC(=O)OCc2ccccc2Br)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
• InChI: InChI=1S/C34H44BrN7O4/c1-21-29(37-19-28(32(43)46-34(3,4)5)41-33(44)45-20-25-9-6-7-11-26(25)35)38-22(2)39-31(21)42-17-14-23(15-18-42)27-13-12-24-10-8-16-36-30(24)40-27/h6-7,9,11-13,23,28H,8,10,14-20H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t28-/m0/s1
• InChIKey: OSXQINLNWOGXDD-NDEPHWFRSA-N
• XLogP: 6.04
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (CID 59593227) is tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate is Cc1nc(NC[C@H](NC(=O)OCc2ccccc2Br)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.

What is the InChIKey of tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate?

The InChIKey is OSXQINLNWOGXDD-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H44BrN7O4/c1-21-29(37-19-28(32(43)46-34(3,4)5)41-33(44)45-20-25-9-6-7-11-26(25)35)38-22(2)39-31(21)42-17-14-23(15-18-42)27-13-12-24-10-8-16-36-30(24)40-27/h6-7,9,11-13,23,28H,8,10,14-20H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t28-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate?

tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 694.68 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 59593227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).