tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate

C25H43N3O7 — CID 139250935

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O7/c1-11-14-17(27-21(31)34-24(5,6)7)19(29)26-16-13-12-15-18(20(30)33-23(2,3)4)28-22(32)35-25(8,9)10/h1,17-18H,12-16H2,2-10H3,(H,26,29)(H,27,31)(H,28,32)/t17?,18-/m0/s1
InChIKeyNOOOHPMZZLKMOL-ZVAWYAOSSA-N
MW497.63 g/mol
LogP3.42
Rot. Bonds10

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate (PubChem CID 139250935) has the molecular formula C25H43N3O7 and a molecular weight of 497.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate
PubChem CID139250935
Molecular FormulaC25H43N3O7
Molecular Weight497.63 g/mol
Exact Mass497.31
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate
SMILESC#CCC(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43N3O7/c1-11-14-17(27-21(31)34-24(5,6)7)19(29)26-16-13-12-15-18(20(30)33-23(2,3)4)28-22(32)35-25(8,9)10/h1,17-18H,12-16H2,2-10H3,(H,26,29)(H,27,31)(H,28,32)/t17?,18-/m0/s1
InChIKeyNOOOHPMZZLKMOL-ZVAWYAOSSA-N
XLogP3.42
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate (CID 139250935) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate is C#CCC(NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate?
The InChIKey is NOOOHPMZZLKMOL-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H43N3O7/c1-11-14-17(27-21(31)34-24(5,6)7)19(29)26-16-13-12-15-18(20(30)33-23(2,3)4)28-22(32)35-25(8,9)10/h1,17-18H,12-16H2,2-10H3,(H,26,29)(H,27,31)(H,28,32)/t17?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate has a molecular weight of 497.63 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoylamino]hexanoate is sourced from PubChem (CID 139250935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).