tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C39H73N7O10 — CID 54298840

IUPACtert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)CC(=O)NCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H73N7O10/c1-36(2,3)53-32(49)43-25-21-27-46(35(52)56-39(10,11)12)26-20-19-23-41-30(48)28-29(47)40-22-17-15-13-14-16-18-24-42-31(44-33(50)54-37(4,5)6)45-34(51)55-38(7,8)9/h13-28H2,1-12H3,(H,40,47)(H,41,48)(H,43,49)(H2,42,44,45,50,51)
InChIKeySCSMPIBMNYLUSI-UHFFFAOYSA-N
MW800.05 g/mol
LogP6.29
Rot. Bonds20

About tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 54298840) has the molecular formula C39H73N7O10 and a molecular weight of 800.05 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID54298840
Molecular FormulaC39H73N7O10
Molecular Weight800.05 g/mol
Exact Mass799.54
IUPAC Nametert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)CC(=O)NCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H73N7O10/c1-36(2,3)53-32(49)43-25-21-27-46(35(52)56-39(10,11)12)26-20-19-23-41-30(48)28-29(47)40-22-17-15-13-14-16-18-24-42-31(44-33(50)54-37(4,5)6)45-34(51)55-38(7,8)9/h13-28H2,1-12H3,(H,40,47)(H,41,48)(H,43,49)(H2,42,44,45,50,51)
InChIKeySCSMPIBMNYLUSI-UHFFFAOYSA-N
XLogP6.29
TPSA215.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.05
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 54298840) is tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)CC(=O)NCCCCCCCCN=C(NC(=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-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is SCSMPIBMNYLUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N7O10/c1-36(2,3)53-32(49)43-25-21-27-46(35(52)56-39(10,11)12)26-20-19-23-41-30(48)28-29(47)40-22-17-15-13-14-16-18-24-42-31(44-33(50)54-37(4,5)6)45-34(51)55-38(7,8)9/h13-28H2,1-12H3,(H,40,47)(H,41,48)(H,43,49)(H2,42,44,45,50,51).
What are the key properties of tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 800.05 g/mol, XLogP of 6.29, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 54298840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).