tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C45H59N6O12PS2 — CID 135541887

IUPACtert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESC[C@H](NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C45H59N6O12PS2/c1-30(46-39(53)35(29-59-43(2,3)4)51-66(57,58)37-22-17-27-65-37)38(52)48-36(64(56,62-33-18-13-11-14-19-33)63-34-20-15-12-16-21-34)28-31-23-25-32(26-24-31)47-40(49-41(54)60-44(5,6)7)50-42(55)61-45(8,9)10/h11-27,30,35-36,51H,28-29H2,1-10H3,(H,46,53)(H,48,52)(H2,47,49,50,54,55)/t30-,35+,36?/m0/s1
InChIKeySYIBONKLFZSFBT-ONIFTHHVSA-N
MW971.10 g/mol
LogP7.79
Rot. Bonds17

About tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135541887) has the molecular formula C45H59N6O12PS2 and a molecular weight of 971.10 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID135541887
Molecular FormulaC45H59N6O12PS2
Molecular Weight971.10 g/mol
Exact Mass970.34
IUPAC Nametert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESC[C@H](NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C45H59N6O12PS2/c1-30(46-39(53)35(29-59-43(2,3)4)51-66(57,58)37-22-17-27-65-37)38(52)48-36(64(56,62-33-18-13-11-14-19-33)63-34-20-15-12-16-21-34)28-31-23-25-32(26-24-31)47-40(49-41(54)60-44(5,6)7)50-42(55)61-45(8,9)10/h11-27,30,35-36,51H,28-29H2,1-10H3,(H,46,53)(H,48,52)(H2,47,49,50,54,55)/t30-,35+,36?/m0/s1
InChIKeySYIBONKLFZSFBT-ONIFTHHVSA-N
XLogP7.79
TPSA238.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.10
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135541887) is tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is C[C@H](NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)c1cccs1)C(=O)NC(Cc1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is SYIBONKLFZSFBT-ONIFTHHVSA-N. The full InChI is InChI=1S/C45H59N6O12PS2/c1-30(46-39(53)35(29-59-43(2,3)4)51-66(57,58)37-22-17-27-65-37)38(52)48-36(64(56,62-33-18-13-11-14-19-33)63-34-20-15-12-16-21-34)28-31-23-25-32(26-24-31)47-40(49-41(54)60-44(5,6)7)50-42(55)61-45(8,9)10/h11-27,30,35-36,51H,28-29H2,1-10H3,(H,46,53)(H,48,52)(H2,47,49,50,54,55)/t30-,35+,36?/m0/s1.
What are the key properties of tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 971.10 g/mol, XLogP of 7.79, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135541887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).