1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea

C39H71N9O7 — CID 155121041

About 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea

1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea (PubChem CID 155121041) has the molecular formula C39H71N9O7 and a molecular weight of 778.05 g/mol. Its IUPAC name is 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea
• PubChem CID: 155121041
• Molecular Formula: C39H71N9O7
• Molecular Weight: 778.05 g/mol
• Exact Mass: 777.55
• IUPAC Name: 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea
• SMILES: CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CNC(=O)NC2CC(N)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C39H71N9O7/c1-6-8-9-14-18-32-25(4)38(53)48(5)31(15-7-2)36(51)47-33(26-16-12-10-11-13-17-26)37(52)45-29(21-40)34(49)46-30(35(50)43-24(3)23-55-32)22-42-39(54)44-28-19-27(41)20-28/h24-33H,6-23,40-41H2,1-5H3,(H,43,50)(H,45,52)(H,46,49)(H,47,51)(H2,42,44,54)/t24-,25-,27?,28?,29+,30+,31+,32-,33+/m1/s1
• InChIKey: QVIFVSQNIDKOLH-MBCORVQZSA-N
• XLogP: 1.30
• TPSA: 239.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.05
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea?

The IUPAC name of 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea (CID 155121041) is 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea.

What is the SMILES notation for 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea?

The canonical SMILES for 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](CNC(=O)NC2CC(N)C2)NC(=O)[C@H](CN)NC(=O)[C@H](C2CCCCCC2)NC(=O)[C@H](CCC)N(C)C(=O)[C@@H]1C.

What is the InChIKey of 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea?

The InChIKey is QVIFVSQNIDKOLH-MBCORVQZSA-N. The full InChI is InChI=1S/C39H71N9O7/c1-6-8-9-14-18-32-25(4)38(53)48(5)31(15-7-2)36(51)47-33(26-16-12-10-11-13-17-26)37(52)45-29(21-40)34(49)46-30(35(50)43-24(3)23-55-32)22-42-39(54)44-28-19-27(41)20-28/h24-33H,6-23,40-41H2,1-5H3,(H,43,50)(H,45,52)(H,46,49)(H,47,51)(H2,42,44,54)/t24-,25-,27?,28?,29+,30+,31+,32-,33+/m1/s1.

What are the key properties of 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea?

1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea has a molecular weight of 778.05 g/mol, XLogP of 1.30, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminocyclobutyl)-3-[[(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-5,8,11,14,17-pentaoxo-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadec-6-yl]methyl]urea is sourced from PubChem (CID 155121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).