3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid

C79H131N29O24S4 — CID 90684465

About 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid

3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid (PubChem CID 90684465) has the molecular formula C79H131N29O24S4 and a molecular weight of 1999.36 g/mol. Its IUPAC name is 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid
• PubChem CID: 90684465
• Molecular Formula: C79H131N29O24S4
• Molecular Weight: 1999.36 g/mol
• Exact Mass: 1997.88
• IUPAC Name: 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2
• InChI: InChI=1S/C79H131N29O24S4/c1-36(2)27-50-71(125)105-52-32-134-133-31-42(82)64(118)103-51(29-58(85)112)72(126)106-54(74(128)97-43(13-7-9-23-80)65(119)94-39(5)78(132)108-26-12-16-55(108)76(130)100-48(19-22-59(113)114)70(124)107-60(40(6)109)77(131)93-38(4)63(117)102-50)34-136-135-33-53(104-67(121)44(14-8-10-24-81)96-66(120)45(15-11-25-90-79(87)88)95-62(116)37(3)92-73(52)127)75(129)99-46(17-20-56(83)110)68(122)98-47(18-21-57(84)111)69(123)101-49(61(86)115)28-41-30-89-35-91-41/h30,35-40,42-55,60,109H,7-29,31-34,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,112)(H2,86,115)(H,89,91)(H,92,127)(H,93,131)(H,94,119)(H,95,116)(H,96,120)(H,97,128)(H,98,122)(H,99,129)(H,100,130)(H,101,123)(H,102,117)(H,103,118)(H,104,121)(H,105,125)(H,106,126)(H,107,124)(H,113,114)(H4,87,88,90)/t37-,38-,39-,40+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1
• InChIKey: BGDMYOVJYNFLMQ-UBCFVMOJSA-N
• XLogP: -11.42
• TPSA: 884.44 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.36
LogP ≤ 5	-11.42
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid (CID 90684465) is 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(N)=O)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid?

The InChIKey is BGDMYOVJYNFLMQ-UBCFVMOJSA-N. The full InChI is InChI=1S/C79H131N29O24S4/c1-36(2)27-50-71(125)105-52-32-134-133-31-42(82)64(118)103-51(29-58(85)112)72(126)106-54(74(128)97-43(13-7-9-23-80)65(119)94-39(5)78(132)108-26-12-16-55(108)76(130)100-48(19-22-59(113)114)70(124)107-60(40(6)109)77(131)93-38(4)63(117)102-50)34-136-135-33-53(104-67(121)44(14-8-10-24-81)96-66(120)45(15-11-25-90-79(87)88)95-62(116)37(3)92-73(52)127)75(129)99-46(17-20-56(83)110)68(122)98-47(18-21-57(84)111)69(123)101-49(61(86)115)28-41-30-89-35-91-41/h30,35-40,42-55,60,109H,7-29,31-34,80-82H2,1-6H3,(H2,83,110)(H2,84,111)(H2,85,112)(H2,86,115)(H,89,91)(H,92,127)(H,93,131)(H,94,119)(H,95,116)(H,96,120)(H,97,128)(H,98,122)(H,99,129)(H,100,130)(H,101,123)(H,102,117)(H,103,118)(H,104,121)(H,105,125)(H,106,126)(H,107,124)(H,113,114)(H4,87,88,90)/t37-,38-,39-,40+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid?

3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid has a molecular weight of 1999.36 g/mol, XLogP of -11.42, 35 rotatable bonds, 29 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4,37-bis(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34-(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 90684465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).