N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide

C18H36N6O7 — CID 163052225

About N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide

N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide (PubChem CID 163052225) has the molecular formula C18H36N6O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide
• PubChem CID: 163052225
• Molecular Formula: C18H36N6O7
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.26
• IUPAC Name: N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide
• SMILES: COC1C(O)C(N)C(OC2OC([C@H](C)N)CCC2N)C(O)C1N(C)C(=O)CNC(N)=O
• InChI: InChI=1S/C18H36N6O7/c1-7(19)9-5-4-8(20)17(30-9)31-15-11(21)13(26)16(29-3)12(14(15)27)24(2)10(25)6-23-18(22)28/h7-9,11-17,26-27H,4-6,19-21H2,1-3H3,(H3,22,23,28)/t7-,8?,9?,11?,12?,13?,14?,15?,16?,17?/m0/s1
• InChIKey: VKGIGFQBOYWLHV-ATRZQLDQSA-N
• XLogP: -3.88
• TPSA: 221.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide?

The IUPAC name of N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide (CID 163052225) is N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide.

What is the SMILES notation for N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide?

The canonical SMILES for N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide is COC1C(O)C(N)C(OC2OC([C@H](C)N)CCC2N)C(O)C1N(C)C(=O)CNC(N)=O.

What is the InChIKey of N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide?

The InChIKey is VKGIGFQBOYWLHV-ATRZQLDQSA-N. The full InChI is InChI=1S/C18H36N6O7/c1-7(19)9-5-4-8(20)17(30-9)31-15-11(21)13(26)16(29-3)12(14(15)27)24(2)10(25)6-23-18(22)28/h7-9,11-17,26-27H,4-6,19-21H2,1-3H3,(H3,22,23,28)/t7-,8?,9?,11?,12?,13?,14?,15?,16?,17?/m0/s1.

What are the key properties of N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide?

N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide has a molecular weight of 448.52 g/mol, XLogP of -3.88, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-[3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-2-(carbamoylamino)-N-methylacetamide is sourced from PubChem (CID 163052225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).