prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate

C32H56N6O9 — CID 22958003

IUPACprop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
SMILESC=CCOC(=O)/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O
InChIInChI=1S/C32H56N6O9/c1-9-17-45-31(43)37-29(33)38-16-13-15-24(28(38)44-18-12-10-11-14-22(4)39)35-26(40)23(5)34-27(41)25(20-47-32(6,7)8)36-30(42)46-19-21(2)3/h9,21,23-25,28H,1,10-20H2,2-8H3,(H,34,41)(H,35,40)(H,36,42)(H2,33,37,43)
InChIKeyRWRURCHPWXRWSR-UHFFFAOYSA-N
MW668.83 g/mol
LogP2.77
Rot. Bonds18

About prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate

prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate (PubChem CID 22958003) has the molecular formula C32H56N6O9 and a molecular weight of 668.83 g/mol. Its IUPAC name is prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nameprop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
PubChem CID22958003
Molecular FormulaC32H56N6O9
Molecular Weight668.83 g/mol
Exact Mass668.41
IUPAC Nameprop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate
SMILESC=CCOC(=O)/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O
InChIInChI=1S/C32H56N6O9/c1-9-17-45-31(43)37-29(33)38-16-13-15-24(28(38)44-18-12-10-11-14-22(4)39)35-26(40)23(5)34-27(41)25(20-47-32(6,7)8)36-30(42)46-19-21(2)3/h9,21,23-25,28H,1,10-20H2,2-8H3,(H,34,41)(H,35,40)(H,36,42)(H2,33,37,43)
InChIKeyRWRURCHPWXRWSR-UHFFFAOYSA-N
XLogP2.77
TPSA199.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The IUPAC name of prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate (CID 22958003) is prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate is C=CCOC(=O)/N=C(\N)N1CCCC(NC(=O)C(C)NC(=O)C(COC(C)(C)C)NC(=O)OCC(C)C)C1OCCCCCC(C)=O.
What is the InChIKey of prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
The InChIKey is RWRURCHPWXRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O9/c1-9-17-45-31(43)37-29(33)38-16-13-15-24(28(38)44-18-12-10-11-14-22(4)39)35-26(40)23(5)34-27(41)25(20-47-32(6,7)8)36-30(42)46-19-21(2)3/h9,21,23-25,28H,1,10-20H2,2-8H3,(H,34,41)(H,35,40)(H,36,42)(H2,33,37,43).
What are the key properties of prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate?
prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate has a molecular weight of 668.83 g/mol, XLogP of 2.77, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (NE)-N-[amino-[3-[2-[[3-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropoxycarbonylamino)propanoyl]amino]propanoylamino]-2-(6-oxoheptoxy)piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 22958003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).