2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate

C43H55N3O5S — CID 171554102

IUPAC2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate
SMILESCNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)OCC(C)C)c2)cc1
InChIInChI=1S/C43H55N3O5S/c1-30(2)29-50-37(47)21-23-43(5,6)51-25-24-42(3,4)41(49)45-36-22-26-52-39(36)35-16-12-15-34(27-35)32-19-17-31(18-20-32)28-46(8)38(40(48)44-7)33-13-10-9-11-14-33/h9-20,22,26-27,30,38H,21,23-25,28-29H2,1-8H3,(H,44,48)(H,45,49)/t38-/m0/s1
InChIKeySRUSFORGEVRCDO-LHEWISCISA-N
MW726.00 g/mol
LogP9.13
Rot. Bonds18

About 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate

2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate (PubChem CID 171554102) has the molecular formula C43H55N3O5S and a molecular weight of 726.00 g/mol. Its IUPAC name is 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate
PubChem CID171554102
Molecular FormulaC43H55N3O5S
Molecular Weight726.00 g/mol
Exact Mass725.39
IUPAC Name2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate
SMILESCNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)OCC(C)C)c2)cc1
InChIInChI=1S/C43H55N3O5S/c1-30(2)29-50-37(47)21-23-43(5,6)51-25-24-42(3,4)41(49)45-36-22-26-52-39(36)35-16-12-15-34(27-35)32-19-17-31(18-20-32)28-46(8)38(40(48)44-7)33-13-10-9-11-14-33/h9-20,22,26-27,30,38H,21,23-25,28-29H2,1-8H3,(H,44,48)(H,45,49)/t38-/m0/s1
InChIKeySRUSFORGEVRCDO-LHEWISCISA-N
XLogP9.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate (CID 171554102) is 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate is CNC(=O)[C@H](c1ccccc1)N(C)Cc1ccc(-c2cccc(-c3sccc3NC(=O)C(C)(C)CCOC(C)(C)CCC(=O)OCC(C)C)c2)cc1.
What is the InChIKey of 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate?
The InChIKey is SRUSFORGEVRCDO-LHEWISCISA-N. The full InChI is InChI=1S/C43H55N3O5S/c1-30(2)29-50-37(47)21-23-43(5,6)51-25-24-42(3,4)41(49)45-36-22-26-52-39(36)35-16-12-15-34(27-35)32-19-17-31(18-20-32)28-46(8)38(40(48)44-7)33-13-10-9-11-14-33/h9-20,22,26-27,30,38H,21,23-25,28-29H2,1-8H3,(H,44,48)(H,45,49)/t38-/m0/s1.
What are the key properties of 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate?
2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate has a molecular weight of 726.00 g/mol, XLogP of 9.13, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3,3-dimethyl-4-[[2-[3-[4-[[methyl-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]methyl]phenyl]phenyl]thiophen-3-yl]amino]-4-oxobutoxy]-4-methylpentanoate is sourced from PubChem (CID 171554102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).