3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid

C95H132N22O21S — CID 162083871

About 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid (PubChem CID 162083871) has the molecular formula C95H132N22O21S and a molecular weight of 1950.30 g/mol. Its IUPAC name is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid
• PubChem CID: 162083871
• Molecular Formula: C95H132N22O21S
• Molecular Weight: 1950.30 g/mol
• Exact Mass: 1948.97
• IUPAC Name: 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)C(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C95H132N22O21S/c1-5-7-18-61-53(3)82(126)70(40-56-45-103-65-22-12-10-20-63(56)65)111-83(127)57(49-118)41-78(121)69(39-55-44-102-64-21-11-9-19-62(55)64)110-90(134)77-43-60(120)48-117(77)93(137)67(23-15-34-96)108-86(130)71(42-58-46-100-52-105-58)112-89(133)76-27-17-37-116(76)92(136)68(32-33-81(124)125)109-88(132)75-26-13-14-36-115(75)94(138)72(38-54-28-30-59(119)31-29-54)106-80(123)51-139-50-73(84(128)104-47-79(97)122)113-85(129)66(24-16-35-101-95(98)99)107-87(131)74(25-8-6-2)114(4)91(61)135/h9-12,19-22,28-31,44-46,52-53,57,60-61,66-77,102-103,118-120H,5-8,13-18,23-27,32-43,47-51,96H2,1-4H3,(H2,97,122)(H,100,105)(H,104,128)(H,106,123)(H,107,131)(H,108,130)(H,109,132)(H,110,134)(H,111,127)(H,112,133)(H,113,129)(H,124,125)(H4,98,99,101)/t53?,57-,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: ZCRUNDSDIDNZBI-JSONKZBPSA-N
• XLogP: -0.63
• TPSA: 666.54 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.30
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The IUPAC name of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid (CID 162083871) is 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The canonical SMILES for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)C(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The InChIKey is ZCRUNDSDIDNZBI-JSONKZBPSA-N. The full InChI is InChI=1S/C95H132N22O21S/c1-5-7-18-61-53(3)82(126)70(40-56-45-103-65-22-12-10-20-63(56)65)111-83(127)57(49-118)41-78(121)69(39-55-44-102-64-21-11-9-19-62(55)64)110-90(134)77-43-60(120)48-117(77)93(137)67(23-15-34-96)108-86(130)71(42-58-46-100-52-105-58)112-89(133)76-27-17-37-116(76)92(136)68(32-33-81(124)125)109-88(132)75-26-13-14-36-115(75)94(138)72(38-54-28-30-59(119)31-29-54)106-80(123)51-139-50-73(84(128)104-47-79(97)122)113-85(129)66(24-16-35-101-95(98)99)107-87(131)74(25-8-6-2)114(4)91(61)135/h9-12,19-22,28-31,44-46,52-53,57,60-61,66-77,102-103,118-120H,5-8,13-18,23-27,32-43,47-51,96H2,1-4H3,(H2,97,122)(H,100,105)(H,104,128)(H,106,123)(H,107,131)(H,108,130)(H,109,132)(H,110,134)(H,111,127)(H,112,133)(H,113,129)(H,124,125)(H4,98,99,101)/t53?,57-,60+,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid has a molecular weight of 1950.30 g/mol, XLogP of -0.63, 28 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34R,37S,40S,43R,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,30,36,39,42,48,51-dodecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid is sourced from PubChem (CID 162083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).