ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide

C27H46N4O5S — CID 143783656

IUPACethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide
SMILESCC.CC.CC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1.O=S
InChIInChI=1S/C23H34N4O4.2C2H6.OS/c1-15(2)12-19(26-22(30)18-10-7-11-24-18)23(31)27-20(21(29)25-14-16(3)28)13-17-8-5-4-6-9-17;3*1-2/h4-6,8-9,15,18-20,24H,7,10-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31);2*1-2H3;
InChIKeyPOLBCQISQNUABS-UHFFFAOYSA-N
MW538.76 g/mol
LogP2.42
Rot. Bonds11

About ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide

ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide (PubChem CID 143783656) has the molecular formula C27H46N4O5S and a molecular weight of 538.76 g/mol. Its IUPAC name is ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide.

Molecular Properties

Compound Nameethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide
PubChem CID143783656
Molecular FormulaC27H46N4O5S
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Nameethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide
SMILESCC.CC.CC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1.O=S
InChIInChI=1S/C23H34N4O4.2C2H6.OS/c1-15(2)12-19(26-22(30)18-10-7-11-24-18)23(31)27-20(21(29)25-14-16(3)28)13-17-8-5-4-6-9-17;3*1-2/h4-6,8-9,15,18-20,24H,7,10-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31);2*1-2H3;
InChIKeyPOLBCQISQNUABS-UHFFFAOYSA-N
XLogP2.42
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide?
The IUPAC name of ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide (CID 143783656) is ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide.
What is the SMILES notation for ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide?
The canonical SMILES for ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide is CC.CC.CC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C1CCCN1.O=S.
What is the InChIKey of ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide?
The InChIKey is POLBCQISQNUABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4.2C2H6.OS/c1-15(2)12-19(26-22(30)18-10-7-11-24-18)23(31)27-20(21(29)25-14-16(3)28)13-17-8-5-4-6-9-17;3*1-2/h4-6,8-9,15,18-20,24H,7,10-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31);2*1-2H3;.
What are the key properties of ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide?
ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide has a molecular weight of 538.76 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-methyl-1-oxo-1-[[1-oxo-1-(2-oxopropylamino)-3-phenylpropan-2-yl]amino]pentan-2-yl]pyrrolidine-2-carboxamide;sulfur monoxide is sourced from PubChem (CID 143783656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).