tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C38H71N7O11 — CID 54282001

IUPACtert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCOC(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H71N7O11/c1-35(2,3)53-31(48)42-24-20-26-45(34(51)56-38(10,11)12)25-19-18-22-40-29(47)27(52-13)28(46)39-21-16-14-15-17-23-41-30(43-32(49)54-36(4,5)6)44-33(50)55-37(7,8)9/h27H,14-26H2,1-13H3,(H,39,46)(H,40,47)(H,42,48)(H2,41,43,44,49,50)
InChIKeyRRKQSZXSHXIECE-UHFFFAOYSA-N
MW802.02 g/mol
LogP5.13
Rot. Bonds19

About tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 54282001) has the molecular formula C38H71N7O11 and a molecular weight of 802.02 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID54282001
Molecular FormulaC38H71N7O11
Molecular Weight802.02 g/mol
Exact Mass801.52
IUPAC Nametert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCOC(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H71N7O11/c1-35(2,3)53-31(48)42-24-20-26-45(34(51)56-38(10,11)12)25-19-18-22-40-29(47)27(52-13)28(46)39-21-16-14-15-17-23-41-30(43-32(49)54-36(4,5)6)44-33(50)55-37(7,8)9/h27H,14-26H2,1-13H3,(H,39,46)(H,40,47)(H,42,48)(H2,41,43,44,49,50)
InChIKeyRRKQSZXSHXIECE-UHFFFAOYSA-N
XLogP5.13
TPSA224.32 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.02
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

Analyze tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 54282001) is tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is COC(C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is RRKQSZXSHXIECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71N7O11/c1-35(2,3)53-31(48)42-24-20-26-45(34(51)56-38(10,11)12)25-19-18-22-40-29(47)27(52-13)28(46)39-21-16-14-15-17-23-41-30(43-32(49)54-36(4,5)6)44-33(50)55-37(7,8)9/h27H,14-26H2,1-13H3,(H,39,46)(H,40,47)(H,42,48)(H2,41,43,44,49,50).
What are the key properties of tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 802.02 g/mol, XLogP of 5.13, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 54282001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).