tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate

C53H102N6O13 — CID 91404455

About tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate

tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate (PubChem CID 91404455) has the molecular formula C53H102N6O13 and a molecular weight of 1031.43 g/mol. Its IUPAC name is tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate
• PubChem CID: 91404455
• Molecular Formula: C53H102N6O13
• Molecular Weight: 1031.43 g/mol
• Exact Mass: 1030.75
• IUPAC Name: tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate
• SMILES: CCCN(CCCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(CCCCCCO)CN(C(=O)OC(C)(C)C)C(CCCN(CCC)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C53H102N6O13/c1-21-32-57(45(64)70-51(12,13)14)34-27-30-39(54-42(61)67-48(3,4)5)41(56-44(63)69-50(9,10)11)38(29-25-23-24-26-36-60)37-59(47(66)72-53(18,19)20)40(55-43(62)68-49(6,7)8)31-28-35-58(33-22-2)46(65)71-52(15,16)17/h38-41,60H,21-37H2,1-20H3,(H,54,61)(H,55,62)(H,56,63)
• InChIKey: GPYOUKOYJORPPF-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 223.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.43
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate (CID 91404455) is tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate is CCCN(CCCC(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(CCCCCCO)CN(C(=O)OC(C)(C)C)C(CCCN(CCC)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate?

The InChIKey is GPYOUKOYJORPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102N6O13/c1-21-32-57(45(64)70-51(12,13)14)34-27-30-39(54-42(61)67-48(3,4)5)41(56-44(63)69-50(9,10)11)38(29-25-23-24-26-36-60)37-59(47(66)72-53(18,19)20)40(55-43(62)68-49(6,7)8)31-28-35-58(33-22-2)46(65)71-52(15,16)17/h38-41,60H,21-37H2,1-20H3,(H,54,61)(H,55,62)(H,56,63).

What are the key properties of tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate?

tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate has a molecular weight of 1031.43 g/mol, XLogP of 11.27, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-8-hydroxyoctyl]-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]carbamate is sourced from PubChem (CID 91404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).