tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate

C27H38F3N3O4 — CID 177324020

IUPACtert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate
SMILESC=CCCN(C(=O)[C@H](CC=C)NC)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H38F3N3O4/c1-8-10-16-33(24(35)21(31-6)11-9-2)22(17-19-12-14-20(15-13-19)27(28,29)30)25(36)32(7)18-23(34)37-26(3,4)5/h8-9,12-15,21-22,31H,1-2,10-11,16-18H2,3-7H3/t21-,22-/m0/s1
InChIKeyPTUHRDRWCLKWIA-VXKWHMMOSA-N
MW525.61 g/mol
LogP3.99
Rot. Bonds13

About tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate

tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate (PubChem CID 177324020) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate
PubChem CID177324020
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC Nametert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate
SMILESC=CCCN(C(=O)[C@H](CC=C)NC)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H38F3N3O4/c1-8-10-16-33(24(35)21(31-6)11-9-2)22(17-19-12-14-20(15-13-19)27(28,29)30)25(36)32(7)18-23(34)37-26(3,4)5/h8-9,12-15,21-22,31H,1-2,10-11,16-18H2,3-7H3/t21-,22-/m0/s1
InChIKeyPTUHRDRWCLKWIA-VXKWHMMOSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate (CID 177324020) is tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate is C=CCCN(C(=O)[C@H](CC=C)NC)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate?
The InChIKey is PTUHRDRWCLKWIA-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H38F3N3O4/c1-8-10-16-33(24(35)21(31-6)11-9-2)22(17-19-12-14-20(15-13-19)27(28,29)30)25(36)32(7)18-23(34)37-26(3,4)5/h8-9,12-15,21-22,31H,1-2,10-11,16-18H2,3-7H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate?
tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate has a molecular weight of 525.61 g/mol, XLogP of 3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[but-3-enyl-[(2S)-2-(methylamino)pent-4-enoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetate is sourced from PubChem (CID 177324020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).