methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate

C27H49N3O4 — CID 132579395

About methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate

methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate (PubChem CID 132579395) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate
• PubChem CID: 132579395
• Molecular Formula: C27H49N3O4
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.37
• IUPAC Name: methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate
• SMILES: COC(=O)CN(CC(=O)N[C@H]1C[C@H](C)CC[C@H]1C(C)C)CC(=O)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C27H49N3O4/c1-17(2)21-10-8-19(5)12-23(21)28-25(31)14-30(16-27(33)34-7)15-26(32)29-24-13-20(6)9-11-22(24)18(3)4/h17-24H,8-16H2,1-7H3,(H,28,31)(H,29,32)/t19-,20-,21+,22+,23+,24+/m1/s1
• InChIKey: NSAMYLGEWFUHJO-PPOWDTIZSA-N
• XLogP: 3.62
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate?

The IUPAC name of methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate (CID 132579395) is methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate.

What is the SMILES notation for methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate?

The canonical SMILES for methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)N[C@H]1C[C@H](C)CC[C@H]1C(C)C)CC(=O)N[C@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate?

The InChIKey is NSAMYLGEWFUHJO-PPOWDTIZSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-17(2)21-10-8-19(5)12-23(21)28-25(31)14-30(16-27(33)34-7)15-26(32)29-24-13-20(6)9-11-22(24)18(3)4/h17-24H,8-16H2,1-7H3,(H,28,31)(H,29,32)/t19-,20-,21+,22+,23+,24+/m1/s1.

What are the key properties of methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate?

methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate has a molecular weight of 479.71 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[bis[2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 132579395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).