tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C34H51N5O6Si — CID 138980072

IUPACtert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCNC(=O)[C@H](C)C[Si](c1ccccc1)(c1ccccc1)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C34H51N5O6Si/c1-24(29(41)35-9)23-46(26-17-12-10-13-18-26,27-19-14-11-15-20-27)28(37-25(2)40)21-16-22-36-30(38-31(42)44-33(3,4)5)39-32(43)45-34(6,7)8/h10-15,17-20,24,28H,16,21-23H2,1-9H3,(H,35,41)(H,37,40)(H2,36,38,39,42,43)/t24-,28-/m1/s1
InChIKeyVHOAPVBZNCSYSN-UFHPHHKVSA-N
MW653.90 g/mol
LogP3.86
Rot. Bonds11

About tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 138980072) has the molecular formula C34H51N5O6Si and a molecular weight of 653.90 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID138980072
Molecular FormulaC34H51N5O6Si
Molecular Weight653.90 g/mol
Exact Mass653.36
IUPAC Nametert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCNC(=O)[C@H](C)C[Si](c1ccccc1)(c1ccccc1)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(C)=O
InChIInChI=1S/C34H51N5O6Si/c1-24(29(41)35-9)23-46(26-17-12-10-13-18-26,27-19-14-11-15-20-27)28(37-25(2)40)21-16-22-36-30(38-31(42)44-33(3,4)5)39-32(43)45-34(6,7)8/h10-15,17-20,24,28H,16,21-23H2,1-9H3,(H,35,41)(H,37,40)(H2,36,38,39,42,43)/t24-,28-/m1/s1
InChIKeyVHOAPVBZNCSYSN-UFHPHHKVSA-N
XLogP3.86
TPSA147.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.90
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 138980072) is tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CNC(=O)[C@H](C)C[Si](c1ccccc1)(c1ccccc1)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(C)=O.
What is the InChIKey of tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VHOAPVBZNCSYSN-UFHPHHKVSA-N. The full InChI is InChI=1S/C34H51N5O6Si/c1-24(29(41)35-9)23-46(26-17-12-10-13-18-26,27-19-14-11-15-20-27)28(37-25(2)40)21-16-22-36-30(38-31(42)44-33(3,4)5)39-32(43)45-34(6,7)8/h10-15,17-20,24,28H,16,21-23H2,1-9H3,(H,35,41)(H,37,40)(H2,36,38,39,42,43)/t24-,28-/m1/s1.
What are the key properties of tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 653.90 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(4R)-4-acetamido-4-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]-diphenylsilyl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 138980072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).