tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

C60H84N12O12 — CID 160891948

About tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 160891948) has the molecular formula C60H84N12O12 and a molecular weight of 1165.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 160891948
• Molecular Formula: C60H84N12O12
• Molecular Weight: 1165.40 g/mol
• Exact Mass: 1164.63
• IUPAC Name: tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCOC(=O)C(C)OC(=O)N[C@@H](CNc1nc(C)nc(N2CCC(c3ccc4c(n3)CCCC4)CC2)c1C)C(=O)OC(C)(C)C.Cc1nc(NC[C@H](NC(=O)OC(C)C(=O)O)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)CCCC4)CC2)n1
• InChI: InChI=1S/C33H48N6O6.C27H36N6O6/c1-8-43-30(40)21(3)44-32(42)38-27(31(41)45-33(5,6)7)19-34-28-20(2)29(36-22(4)35-28)39-17-15-24(16-18-39)26-14-13-23-11-9-10-12-25(23)37-26;1-15-23(28-14-22(26(36)37)32-27(38)39-16(2)25(34)35)29-17(3)30-24(15)33-12-10-19(11-13-33)21-9-8-18-6-4-5-7-20(18)31-21/h13-14,21,24,27H,8-12,15-19H2,1-7H3,(H,38,42)(H,34,35,36);8-9,16,19,22H,4-7,10-14H2,1-3H3,(H,32,38)(H,34,35)(H,36,37)(H,28,29,30)/t21?,27-;16?,22-/m00/s1
• InChIKey: SOJRNQVVYIUMRR-NTKLQHLWSA-N
• XLogP: 7.37
• TPSA: 311.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1165.40
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 160891948) is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is CCOC(=O)C(C)OC(=O)N[C@@H](CNc1nc(C)nc(N2CCC(c3ccc4c(n3)CCCC4)CC2)c1C)C(=O)OC(C)(C)C.Cc1nc(NC[C@H](NC(=O)OC(C)C(=O)O)C(=O)O)c(C)c(N2CCC(c3ccc4c(n3)CCCC4)CC2)n1.

What is the InChIKey of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is SOJRNQVVYIUMRR-NTKLQHLWSA-N. The full InChI is InChI=1S/C33H48N6O6.C27H36N6O6/c1-8-43-30(40)21(3)44-32(42)38-27(31(41)45-33(5,6)7)19-34-28-20(2)29(36-22(4)35-28)39-17-15-24(16-18-39)26-14-13-23-11-9-10-12-25(23)37-26;1-15-23(28-14-22(26(36)37)32-27(38)39-16(2)25(34)35)29-17(3)30-24(15)33-12-10-19(11-13-33)21-9-8-18-6-4-5-7-20(18)31-21/h13-14,21,24,27H,8-12,15-19H2,1-7H3,(H,38,42)(H,34,35,36);8-9,16,19,22H,4-7,10-14H2,1-3H3,(H,32,38)(H,34,35)(H,36,37)(H,28,29,30)/t21?,27-;16?,22-/m00/s1.

What are the key properties of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 1165.40 g/mol, XLogP of 7.37, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 160891948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).