6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate

C168H205N17O39S2 — CID 161013041

About 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate

6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate (PubChem CID 161013041) has the molecular formula C168H205N17O39S2 and a molecular weight of 3150.70 g/mol. Its IUPAC name is 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate.

Molecular Properties

• Compound Name: 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate
• PubChem CID: 161013041
• Molecular Formula: C168H205N17O39S2
• Molecular Weight: 3150.70 g/mol
• Exact Mass: 3148.40
• IUPAC Name: 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate
• SMILES: CCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)O.O=C=O.O=C=O
• InChI: InChI=1S/C69H86N8O14S.C51H56N4O7S.C23H36N4O10.C23H27NO4.2CO2/c78-58(57(44-50-27-11-4-12-28-50)75-62(82)47-73-61(81)46-74-63(83)48-92-69(52-29-13-5-14-30-52,53-31-15-6-16-32-53)54-33-17-7-18-34-54)45-51(43-49-25-9-3-10-26-49)65(86)76-55(66(87)88)35-21-24-41-71-60(80)37-20-2-1-19-36-59(79)70-40-22-8-23-42-72-68(91)77-56(67(89)90)38-39-64(84)85;52-31-17-16-28-44(50(61)62)55-49(60)39(32-37-18-6-1-7-19-37)34-46(57)45(33-38-20-8-2-9-21-38)54-47(58)30-29-43(56)35-53-48(59)36-63-51(40-22-10-3-11-23-40,41-24-12-4-13-25-41)42-26-14-5-15-27-42;28-17(8-4-1-2-5-9-21(33)37-27-18(29)11-12-19(27)30)24-14-6-3-7-15-25-23(36)26-16(22(34)35)10-13-20(31)32;1-3-4-5-14-21(22(25)27-2)24-23(26)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20;2*2-1-3/h3-7,9-18,25-34,51,55-57H,1-2,8,19-24,35-48H2,(H,70,79)(H,71,80)(H,73,81)(H,74,83)(H,75,82)(H,76,86)(H,84,85)(H,87,88)(H,89,90)(H2,72,77,91);1-15,18-27,39,44-45H,16-17,28-36,52H2,(H,53,59)(H,54,58)(H,55,60)(H,61,62);16H,1-15H2,(H,24,28)(H,31,32)(H,34,35)(H2,25,26,36);6-13,20-21H,3-5,14-15H2,1-2H3,(H,24,26);;/t51?,55?,56-,57?;;16-;;;/m0.0.../s1
• InChIKey: TXJJSVKYDNZEOQ-NZUSTDMKSA-N
• XLogP: 17.33
• TPSA: 870.88 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 36
• Rotatable Bonds: 97
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3150.70
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate?

The IUPAC name of 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate (CID 161013041) is 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate.

What is the SMILES notation for 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate?

The canonical SMILES for 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate is CCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O)C(=O)O.O=C(O)CC[C@H](NC(=O)NCCCCCNC(=O)CCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)O.O=C=O.O=C=O.

What is the InChIKey of 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate?

The InChIKey is TXJJSVKYDNZEOQ-NZUSTDMKSA-N. The full InChI is InChI=1S/C69H86N8O14S.C51H56N4O7S.C23H36N4O10.C23H27NO4.2CO2/c78-58(57(44-50-27-11-4-12-28-50)75-62(82)47-73-61(81)46-74-63(83)48-92-69(52-29-13-5-14-30-52,53-31-15-6-16-32-53)54-33-17-7-18-34-54)45-51(43-49-25-9-3-10-26-49)65(86)76-55(66(87)88)35-21-24-41-71-60(80)37-20-2-1-19-36-59(79)70-40-22-8-23-42-72-68(91)77-56(67(89)90)38-39-64(84)85;52-31-17-16-28-44(50(61)62)55-49(60)39(32-37-18-6-1-7-19-37)34-46(57)45(33-38-20-8-2-9-21-38)54-47(58)30-29-43(56)35-53-48(59)36-63-51(40-22-10-3-11-23-40,41-24-12-4-13-25-41)42-26-14-5-15-27-42;28-17(8-4-1-2-5-9-21(33)37-27-18(29)11-12-19(27)30)24-14-6-3-7-15-25-23(36)26-16(22(34)35)10-13-20(31)32;1-3-4-5-14-21(22(25)27-2)24-23(26)28-15-20-18-12-8-6-10-16(18)17-11-7-9-13-19(17)20;2*2-1-3/h3-7,9-18,25-34,51,55-57H,1-2,8,19-24,35-48H2,(H,70,79)(H,71,80)(H,73,81)(H,74,83)(H,75,82)(H,76,86)(H,84,85)(H,87,88)(H,89,90)(H2,72,77,91);1-15,18-27,39,44-45H,16-17,28-36,52H2,(H,53,59)(H,54,58)(H,55,60)(H,61,62);16H,1-15H2,(H,24,28)(H,31,32)(H,34,35)(H2,25,26,36);6-13,20-21H,3-5,14-15H2,1-2H3,(H,24,26);;/t51?,55?,56-,57?;;16-;;;/m0.0.../s1.

What are the key properties of 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate?

6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate has a molecular weight of 3150.70 g/mol, XLogP of 17.33, 97 rotatable bonds, 22 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-benzyl-4-oxo-5-[[4-oxo-5-[(2-tritylsulfanylacetyl)amino]pentanoyl]amino]-6-phenylhexanoyl]amino]hexanoic acid;(2S)-2-[5-[[8-[[5-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-carboxypentyl]amino]-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;bis(carbon dioxide);(2S)-2-[5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]pentylcarbamoylamino]pentanedioic acid;methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 161013041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).