prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C30H54N4O9 — CID 155384596

IUPACprop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H54N4O9/c1-11-20-40-24(36)22(17-13-15-19-32-26(38)42-29(5,6)7)33-23(35)21(34-27(39)43-30(8,9)10)16-12-14-18-31-25(37)41-28(2,3)4/h11,21-22H,1,12-20H2,2-10H3,(H,31,37)(H,32,38)(H,33,35)(H,34,39)/t21?,22-/m0/s1
InChIKeyUHYQRFDVUULYFF-KEKNWZKVSA-N
MW614.78 g/mol
LogP4.48
Rot. Bonds16

About prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 155384596) has the molecular formula C30H54N4O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID155384596
Molecular FormulaC30H54N4O9
Molecular Weight614.78 g/mol
Exact Mass614.39
IUPAC Nameprop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC=CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H54N4O9/c1-11-20-40-24(36)22(17-13-15-19-32-26(38)42-29(5,6)7)33-23(35)21(34-27(39)43-30(8,9)10)16-12-14-18-31-25(37)41-28(2,3)4/h11,21-22H,1,12-20H2,2-10H3,(H,31,37)(H,32,38)(H,33,35)(H,34,39)/t21?,22-/m0/s1
InChIKeyUHYQRFDVUULYFF-KEKNWZKVSA-N
XLogP4.48
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 155384596) is prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=CCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is UHYQRFDVUULYFF-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H54N4O9/c1-11-20-40-24(36)22(17-13-15-19-32-26(38)42-29(5,6)7)33-23(35)21(34-27(39)43-30(8,9)10)16-12-14-18-31-25(37)41-28(2,3)4/h11,21-22H,1,12-20H2,2-10H3,(H,31,37)(H,32,38)(H,33,35)(H,34,39)/t21?,22-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 614.78 g/mol, XLogP of 4.48, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 155384596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).