tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H56N4O7 — CID 11444946

IUPACtert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H56N4O7/c1-11-43-28(38)15-14-25(17-21(2)3)34-30(40)26(18-22(4)5)36-31(41)27(19-23(6)7)35-29(39)24-13-12-16-37(20-24)32(42)44-33(8,9)10/h13-15,21-23,25-27H,11-12,16-20H2,1-10H3,(H,34,40)(H,35,39)(H,36,41)/b15-14+/t25-,26+,27+/m1/s1
InChIKeyYDZKOPSFWWXPEF-CSPHBEJISA-N
MW620.83 g/mol
LogP4.27
Rot. Bonds15

About tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11444946) has the molecular formula C33H56N4O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11444946
Molecular FormulaC33H56N4O7
Molecular Weight620.83 g/mol
Exact Mass620.41
IUPAC Nametert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H56N4O7/c1-11-43-28(38)15-14-25(17-21(2)3)34-30(40)26(18-22(4)5)36-31(41)27(19-23(6)7)35-29(39)24-13-12-16-37(20-24)32(42)44-33(8,9)10/h13-15,21-23,25-27H,11-12,16-20H2,1-10H3,(H,34,40)(H,35,39)(H,36,41)/b15-14+/t25-,26+,27+/m1/s1
InChIKeyYDZKOPSFWWXPEF-CSPHBEJISA-N
XLogP4.27
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.83
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11444946) is tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YDZKOPSFWWXPEF-CSPHBEJISA-N. The full InChI is InChI=1S/C33H56N4O7/c1-11-43-28(38)15-14-25(17-21(2)3)34-30(40)26(18-22(4)5)36-31(41)27(19-23(6)7)35-29(39)24-13-12-16-37(20-24)32(42)44-33(8,9)10/h13-15,21-23,25-27H,11-12,16-20H2,1-10H3,(H,34,40)(H,35,39)(H,36,41)/b15-14+/t25-,26+,27+/m1/s1.
What are the key properties of tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 4.27, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2S)-1-[[(2S)-1-[[(E,4S)-1-ethoxy-6-methyl-1-oxohept-2-en-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11444946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).