ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate

C31H37N5O7 — CID 68556442

IUPACethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate
SMILESCCOC(=O)CCC(NC(=O)Nc1ccc(OC)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C31H37N5O7/c1-6-42-27(37)18-17-23(35-29(39)33-21-12-14-22(41-5)15-13-21)20-11-16-26(32-19-20)28(38)34-24-9-7-8-10-25(24)36-30(40)43-31(2,3)4/h7-16,19,23H,6,17-18H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39)
InChIKeyKCTQNFSXFJJUQW-UHFFFAOYSA-N
MW591.67 g/mol
LogP5.90
Rot. Bonds11

About ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate

ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate (PubChem CID 68556442) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate
PubChem CID68556442
Molecular FormulaC31H37N5O7
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC Nameethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate
SMILESCCOC(=O)CCC(NC(=O)Nc1ccc(OC)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C31H37N5O7/c1-6-42-27(37)18-17-23(35-29(39)33-21-12-14-22(41-5)15-13-21)20-11-16-26(32-19-20)28(38)34-24-9-7-8-10-25(24)36-30(40)43-31(2,3)4/h7-16,19,23H,6,17-18H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39)
InChIKeyKCTQNFSXFJJUQW-UHFFFAOYSA-N
XLogP5.90
TPSA156.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate (CID 68556442) is ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate is CCOC(=O)CCC(NC(=O)Nc1ccc(OC)cc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate?
The InChIKey is KCTQNFSXFJJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-6-42-27(37)18-17-23(35-29(39)33-21-12-14-22(41-5)15-13-21)20-11-16-26(32-19-20)28(38)34-24-9-7-8-10-25(24)36-30(40)43-31(2,3)4/h7-16,19,23H,6,17-18H2,1-5H3,(H,34,38)(H,36,40)(H2,33,35,39).
What are the key properties of ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate?
ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate has a molecular weight of 591.67 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methoxyphenyl)carbamoylamino]-4-[6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-3-pyridinyl]butanoate is sourced from PubChem (CID 68556442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).