(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

C49H59N9O6 — CID 155553725

About (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 155553725) has the molecular formula C49H59N9O6 and a molecular weight of 870.07 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 155553725
• Molecular Formula: C49H59N9O6
• Molecular Weight: 870.07 g/mol
• Exact Mass: 869.46
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12
• InChI: InChI=1S/C49H59N9O6/c1-32(2)22-25-61-42-20-17-34-10-3-5-13-38(34)46(42)47-39-14-6-4-11-35(39)18-21-43(47)62-30-37-29-58(57-56-37)28-36(12-7-8-23-50)54-48(60)40(15-9-24-53-49(51)52)55-45(59)27-33-16-19-41-44(26-33)64-31-63-41/h3-6,10-11,13-14,16-21,26,29,32,36,40H,7-9,12,15,22-25,27-28,30-31,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53)/t36-,40-/m1/s1
• InChIKey: OLJRECMOGLOWLR-ATUKEALCSA-N
• XLogP: 6.38
• TPSA: 216.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 155553725) is (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)Cc3ccc4c(c3)OCO4)nn2)ccc2ccccc12.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is OLJRECMOGLOWLR-ATUKEALCSA-N. The full InChI is InChI=1S/C49H59N9O6/c1-32(2)22-25-61-42-20-17-34-10-3-5-13-38(34)46(42)47-39-14-6-4-11-35(39)18-21-43(47)62-30-37-29-58(57-56-37)28-36(12-7-8-23-50)54-48(60)40(15-9-24-53-49(51)52)55-45(59)27-33-16-19-41-44(26-33)64-31-63-41/h3-6,10-11,13-14,16-21,26,29,32,36,40H,7-9,12,15,22-25,27-28,30-31,50H2,1-2H3,(H,54,60)(H,55,59)(H4,51,52,53)/t36-,40-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 870.07 g/mol, XLogP of 6.38, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[4-[[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]hexan-2-yl]-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 155553725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).