tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate

C37H56N4O6 — CID 44523270

IUPACtert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)cc2)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H56N4O6/c1-24(2)21-30(40(11)34(44)46-36(5,6)7)32(42)38-28-17-13-26(14-18-28)23-27-15-19-29(20-16-27)39-33(43)31(22-25(3)4)41(12)35(45)47-37(8,9)10/h13-20,24-25,30-31H,21-23H2,1-12H3,(H,38,42)(H,39,43)/t30-,31-/m0/s1
InChIKeyOXLITBYSPYINMX-CONSDPRKSA-N
MW652.88 g/mol
LogP7.72
Rot. Bonds12

About tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 44523270) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
PubChem CID44523270
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Nametert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)cc2)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H56N4O6/c1-24(2)21-30(40(11)34(44)46-36(5,6)7)32(42)38-28-17-13-26(14-18-28)23-27-15-19-29(20-16-27)39-33(43)31(22-25(3)4)41(12)35(45)47-37(8,9)10/h13-20,24-25,30-31H,21-23H2,1-12H3,(H,38,42)(H,39,43)/t30-,31-/m0/s1
InChIKeyOXLITBYSPYINMX-CONSDPRKSA-N
XLogP7.72
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate (CID 44523270) is tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)cc2)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The InChIKey is OXLITBYSPYINMX-CONSDPRKSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-24(2)21-30(40(11)34(44)46-36(5,6)7)32(42)38-28-17-13-26(14-18-28)23-27-15-19-29(20-16-27)39-33(43)31(22-25(3)4)41(12)35(45)47-37(8,9)10/h13-20,24-25,30-31H,21-23H2,1-12H3,(H,38,42)(H,39,43)/t30-,31-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate has a molecular weight of 652.88 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 44523270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).