3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide

C27H41N9O6 — CID 167712274

About 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide

3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide (PubChem CID 167712274) has the molecular formula C27H41N9O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide.

Molecular Properties

• Compound Name: 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide
• PubChem CID: 167712274
• Molecular Formula: C27H41N9O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.32
• IUPAC Name: 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide
• SMILES: CCNC(N)C(C(N)=O)C(NCN[C@H]1CCCC[C@H]1N)Nc1cc(-c2coc3c(=O)cc(N4CCOCC4)oc23)no1
• InChI: InChI=1S/C27H41N9O6/c1-2-31-25(29)22(26(30)38)27(33-14-32-17-6-4-3-5-16(17)28)34-20-11-18(35-42-20)15-13-40-24-19(37)12-21(41-23(15)24)36-7-9-39-10-8-36/h11-13,16-17,22,25,27,31-34H,2-10,14,28-29H2,1H3,(H2,30,38)/t16-,17+,22?,25?,27?/m1/s1
• InChIKey: JRFQADVCZWFFOC-OCIGQEQVSA-N
• XLogP: 0.02
• TPSA: 225.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide?

The IUPAC name of 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide (CID 167712274) is 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide.

What is the SMILES notation for 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide?

The canonical SMILES for 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide is CCNC(N)C(C(N)=O)C(NCN[C@H]1CCCC[C@H]1N)Nc1cc(-c2coc3c(=O)cc(N4CCOCC4)oc23)no1.

What is the InChIKey of 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide?

The InChIKey is JRFQADVCZWFFOC-OCIGQEQVSA-N. The full InChI is InChI=1S/C27H41N9O6/c1-2-31-25(29)22(26(30)38)27(33-14-32-17-6-4-3-5-16(17)28)34-20-11-18(35-42-20)15-13-40-24-19(37)12-21(41-23(15)24)36-7-9-39-10-8-36/h11-13,16-17,22,25,27,31-34H,2-10,14,28-29H2,1H3,(H2,30,38)/t16-,17+,22?,25?,27?/m1/s1.

What are the key properties of 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide?

3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide has a molecular weight of 587.68 g/mol, XLogP of 0.02, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide is sourced from PubChem (CID 167712274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).