1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea

C45H68N10O5S — CID 139050654

IUPAC1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
SMILESCNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CC(C)C)NC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H68N10O5S/c1-31(2)25-38(29-50-40(56)46-7)55-44(60)49-28-34(6)52-42(58)48-27-33(5)53-43(59)51-30-39(26-32(3)4)54-41(57)47-23-24-61-45(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-22,31-34,38-39H,23-30H2,1-7H3,(H2,46,50,56)(H2,47,54,57)(H2,48,52,58)(H2,49,55,60)(H2,51,53,59)/t33-,34-,38-,39-/m0/s1
InChIKeyYZRLEUXWVDBLSN-VVHYXOSJSA-N
MW861.17 g/mol
LogP5.44
Rot. Bonds23

About 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea

1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea (PubChem CID 139050654) has the molecular formula C45H68N10O5S and a molecular weight of 861.17 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
PubChem CID139050654
Molecular FormulaC45H68N10O5S
Molecular Weight861.17 g/mol
Exact Mass860.51
IUPAC Name1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
SMILESCNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CC(C)C)NC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H68N10O5S/c1-31(2)25-38(29-50-40(56)46-7)55-44(60)49-28-34(6)52-42(58)48-27-33(5)53-43(59)51-30-39(26-32(3)4)54-41(57)47-23-24-61-45(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-22,31-34,38-39H,23-30H2,1-7H3,(H2,46,50,56)(H2,47,54,57)(H2,48,52,58)(H2,49,55,60)(H2,51,53,59)/t33-,34-,38-,39-/m0/s1
InChIKeyYZRLEUXWVDBLSN-VVHYXOSJSA-N
XLogP5.44
TPSA205.65 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.17
LogP ≤ 55.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
CID 139492540
1-butan-2-yl-3-[4-methyl-2-(1-phenylethylamino)pentyl]urea
CID 71875258
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
CID 88655663
tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate
CID 122382888
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
CID 122382886
CID 122382886
tert-butyl (2S)-2-amino-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(2-tritylsulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoate
CID 137456281
2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide
CID 68637331
2-(2-tritylsulfanylethylamino)acetamide
CID 140602369
1-[(2R)-1-amino-3-(4-hydroxyphenyl)propan-2-yl]-3-[2-[2-[[2-[[2-(carbamoylamino)-4-methylpentyl]carbamoylamino]-3-phenylpropyl]carbamoylamino]ethylcarbamoylamino]ethyl]urea
CID 163693060
3-(1-anilinopropan-2-ylcarbamoylamino)propanoic acid
CID 122018548

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The IUPAC name of 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea (CID 139050654) is 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea.
What is the SMILES notation for 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The canonical SMILES for 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea is CNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](C)NC(=O)NC[C@H](CC(C)C)NC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
The InChIKey is YZRLEUXWVDBLSN-VVHYXOSJSA-N. The full InChI is InChI=1S/C45H68N10O5S/c1-31(2)25-38(29-50-40(56)46-7)55-44(60)49-28-34(6)52-42(58)48-27-33(5)53-43(59)51-30-39(26-32(3)4)54-41(57)47-23-24-61-45(35-17-11-8-12-18-35,36-19-13-9-14-20-36)37-21-15-10-16-22-37/h8-22,31-34,38-39H,23-30H2,1-7H3,(H2,46,50,56)(H2,47,54,57)(H2,48,52,58)(H2,49,55,60)(H2,51,53,59)/t33-,34-,38-,39-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea?
1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea has a molecular weight of 861.17 g/mol, XLogP of 5.44, 23 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea is sourced from PubChem (CID 139050654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).