(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide

C38H51N5O7S — CID 11146976

IUPAC(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide
SMILESCO/C(C)=C/C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)c1nccs1)C(C)C
InChIInChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45)/b25-21+/t26-,31-,32-,34-/m0/s1
InChIKeyFSPMQCXNAYXLFE-CYOLQUESSA-N
MW721.92 g/mol
LogP4.51
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide (PubChem CID 11146976) has the molecular formula C38H51N5O7S and a molecular weight of 721.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide
PubChem CID11146976
Molecular FormulaC38H51N5O7S
Molecular Weight721.92 g/mol
Exact Mass721.35
IUPAC Name(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide
SMILESCO/C(C)=C/C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)c1nccs1)C(C)C
InChIInChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45)/b25-21+/t26-,31-,32-,34-/m0/s1
InChIKeyFSPMQCXNAYXLFE-CYOLQUESSA-N
XLogP4.51
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide (CID 11146976) is (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide is CO/C(C)=C/C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(=O)N(C)[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)c1nccs1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is FSPMQCXNAYXLFE-CYOLQUESSA-N. The full InChI is InChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45)/b25-21+/t26-,31-,32-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 721.92 g/mol, XLogP of 4.51, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 11146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).