methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C27H50N4O9 — CID 91410383

IUPACmethyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36)
InChIKeyKNEXZQGSHHGHLS-UHFFFAOYSA-N
MW574.72 g/mol
LogP3.54
Rot. Bonds13

About methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 91410383) has the molecular formula C27H50N4O9 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID91410383
Molecular FormulaC27H50N4O9
Molecular Weight574.72 g/mol
Exact Mass574.36
IUPAC Namemethyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36)
InChIKeyKNEXZQGSHHGHLS-UHFFFAOYSA-N
XLogP3.54
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 91410383) is methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)C(CCCCNC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KNEXZQGSHHGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36).
What are the key properties of methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 574.72 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 91410383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).