tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C27H41N9O3 — CID 162372989

About tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 162372989) has the molecular formula C27H41N9O3 and a molecular weight of 539.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 162372989
• Molecular Formula: C27H41N9O3
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.33
• IUPAC Name: tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41N9O3/c1-5-6-13-20-35-21-22(17-10-7-8-11-18(17)33-23(21)28)36(20)16-15-31-24(37)19(12-9-14-32-25(29)30)34-26(38)39-27(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3,(H2,28,33)(H,31,37)(H,34,38)(H4,29,30,32)/t19-/m0/s1
• InChIKey: FXGZMTIBDHQUKX-IBGZPJMESA-N
• XLogP: 2.57
• TPSA: 188.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 162372989) is tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is FXGZMTIBDHQUKX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H41N9O3/c1-5-6-13-20-35-21-22(17-10-7-8-11-18(17)33-23(21)28)36(20)16-15-31-24(37)19(12-9-14-32-25(29)30)34-26(38)39-27(2,3)4/h7-8,10-11,19H,5-6,9,12-16H2,1-4H3,(H2,28,33)(H,31,37)(H,34,38)(H4,29,30,32)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 539.69 g/mol, XLogP of 2.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162372989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).