tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine

C56H79ClN10O12 — CID 159507950

About tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine

tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine (PubChem CID 159507950) has the molecular formula C56H79ClN10O12 and a molecular weight of 1119.76 g/mol. Its IUPAC name is tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine.

Molecular Properties

• Compound Name: tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
• PubChem CID: 159507950
• Molecular Formula: C56H79ClN10O12
• Molecular Weight: 1119.76 g/mol
• Exact Mass: 1118.56
• IUPAC Name: tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
• SMILES: CC(C)(C)OC(=O)NC[C@@H]1OC(C)(C)OC1CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(Cl)n1.CC(C)N.CC(C)Nc1nccc(N(CC2OC(C)(C)O[C@H]2CNC(=O)OC(C)(C)C)C(=O)c2ccc3c(c2)CCO3)n1
• InChI: InChI=1S/C28H39N5O6.C25H31ClN4O6.C3H9N/c1-17(2)31-25-29-12-10-23(32-25)33(24(34)19-8-9-20-18(14-19)11-13-36-20)16-22-21(37-28(6,7)38-22)15-30-26(35)39-27(3,4)5;1-24(2,3)36-23(32)28-13-18-19(35-25(4,5)34-18)14-30(20-8-10-27-22(26)29-20)21(31)16-6-7-17-15(12-16)9-11-33-17;1-3(2)4/h8-10,12,14,17,21-22H,11,13,15-16H2,1-7H3,(H,30,35)(H,29,31,32);6-8,10,12,18-19H,9,11,13-14H2,1-5H3,(H,28,32);3H,4H2,1-2H3/t21-,22?;18-,19?;/m00./s1
• InChIKey: MAFSZQPQCQCSJA-AQOAHITRSA-N
• XLogP: 8.03
• TPSA: 262.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.76
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine?

The IUPAC name of tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine (CID 159507950) is tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine.

What is the SMILES notation for tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine?

The canonical SMILES for tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine is CC(C)(C)OC(=O)NC[C@@H]1OC(C)(C)OC1CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(Cl)n1.CC(C)N.CC(C)Nc1nccc(N(CC2OC(C)(C)O[C@H]2CNC(=O)OC(C)(C)C)C(=O)c2ccc3c(c2)CCO3)n1.

What is the InChIKey of tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine?

The InChIKey is MAFSZQPQCQCSJA-AQOAHITRSA-N. The full InChI is InChI=1S/C28H39N5O6.C25H31ClN4O6.C3H9N/c1-17(2)31-25-29-12-10-23(32-25)33(24(34)19-8-9-20-18(14-19)11-13-36-20)16-22-21(37-28(6,7)38-22)15-30-26(35)39-27(3,4)5;1-24(2,3)36-23(32)28-13-18-19(35-25(4,5)34-18)14-30(20-8-10-27-22(26)29-20)21(31)16-6-7-17-15(12-16)9-11-33-17;1-3(2)4/h8-10,12,14,17,21-22H,11,13,15-16H2,1-7H3,(H,30,35)(H,29,31,32);6-8,10,12,18-19H,9,11,13-14H2,1-5H3,(H,28,32);3H,4H2,1-2H3/t21-,22?;18-,19?;/m00./s1.

What are the key properties of tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine?

tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine has a molecular weight of 1119.76 g/mol, XLogP of 8.03, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine is sourced from PubChem (CID 159507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).