tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate

C28H46N2O12 — CID 58595759

About tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate (PubChem CID 58595759) has the molecular formula C28H46N2O12 and a molecular weight of 602.68 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 58595759
• Molecular Formula: C28H46N2O12
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.31
• IUPAC Name: tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate
• SMILES: CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CC(C)=O)NC(=O)CC(NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
• InChI: InChI=1S/C28H46N2O12/c1-13(31)11-14(17-19(34-9)21-23(36-17)40-27(5,6)38-21)29-16(32)12-15(30-25(33)42-26(2,3)4)18-20(35-10)22-24(37-18)41-28(7,8)39-22/h14-15,17-24H,11-12H2,1-10H3,(H,29,32)(H,30,33)/t14?,15?,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
• InChIKey: FGLXFIUKNOTRIX-IHHVVKAHSA-N
• XLogP: 1.52
• TPSA: 158.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate (CID 58595759) is tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CC(C)=O)NC(=O)CC(NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.

What is the InChIKey of tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate?

The InChIKey is FGLXFIUKNOTRIX-IHHVVKAHSA-N. The full InChI is InChI=1S/C28H46N2O12/c1-13(31)11-14(17-19(34-9)21-23(36-17)40-27(5,6)38-21)29-16(32)12-15(30-25(33)42-26(2,3)4)18-20(35-10)22-24(37-18)41-28(7,8)39-22/h14-15,17-24H,11-12H2,1-10H3,(H,29,32)(H,30,33)/t14?,15?,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate has a molecular weight of 602.68 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 58595759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).