tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C34H65N7O10 — CID 10771241

About tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 10771241) has the molecular formula C34H65N7O10 and a molecular weight of 731.93 g/mol. Its IUPAC name is tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 10771241
• Molecular Formula: C34H65N7O10
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.48
• IUPAC Name: tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H65N7O10/c1-31(2,3)49-28(46)39-22-16-18-35-17-14-15-20-37-26(45)34(23-42,24-43)25(44)36-19-12-10-11-13-21-38-27(40-29(47)50-32(4,5)6)41-30(48)51-33(7,8)9/h35,42-43H,10-24H2,1-9H3,(H,36,44)(H,37,45)(H,39,46)(H2,38,40,41,47,48)
• InChIKey: RWRCGVLQWVMTDU-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 238.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 10771241) is tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is RWRCGVLQWVMTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N7O10/c1-31(2,3)49-28(46)39-22-16-18-35-17-14-15-20-37-26(45)34(23-42,24-43)25(44)36-19-12-10-11-13-21-38-27(40-29(47)50-32(4,5)6)41-30(48)51-33(7,8)9/h35,42-43H,10-24H2,1-9H3,(H,36,44)(H,37,45)(H,39,46)(H2,38,40,41,47,48).

What are the key properties of tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 731.93 g/mol, XLogP of 2.44, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[6-[[2,2-bis(hydroxymethyl)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]-3-oxopropanoyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10771241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).