(4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

C74H111N23O24S4 — CID 168679866

About (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 168679866) has the molecular formula C74H111N23O24S4 and a molecular weight of 1835.11 g/mol. Its IUPAC name is (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
• PubChem CID: 168679866
• Molecular Formula: C74H111N23O24S4
• Molecular Weight: 1835.11 g/mol
• Exact Mass: 1833.71
• IUPAC Name: (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C74H111N23O24S4/c1-33(2)20-42-63(110)90-47(58(76)105)27-122-123-30-50-68(115)95-57(36(6)99)72(119)88-44(22-38-25-78-32-81-38)73(120)96-18-8-11-51(96)69(116)82-35(5)59(106)91-48(28-124-125-29-49(67(114)93-50)92-62(109)40(13-15-54(101)102)83-60(107)39-10-7-17-79-39)66(113)86-43(21-37-24-77-31-80-37)64(111)94-56(34(3)4)71(118)89-46(26-98)65(112)87-45(23-53(75)100)74(121)97-19-9-12-52(97)70(117)84-41(61(108)85-42)14-16-55(103)104/h24-25,31-36,39-52,56-57,79,98-99H,7-23,26-30H2,1-6H3,(H2,75,100)(H2,76,105)(H,77,80)(H,78,81)(H,82,116)(H,83,107)(H,84,117)(H,85,108)(H,86,113)(H,87,112)(H,88,119)(H,89,118)(H,90,110)(H,91,106)(H,92,109)(H,93,114)(H,94,111)(H,95,115)(H,101,102)(H,103,104)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
• InChIKey: IRVDDJPUQNVQGL-OWTMMECFSA-N
• XLogP: -8.59
• TPSA: 718.65 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.11
LogP ≤ 5	-8.59
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 168679866) is (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is IRVDDJPUQNVQGL-OWTMMECFSA-N. The full InChI is InChI=1S/C74H111N23O24S4/c1-33(2)20-42-63(110)90-47(58(76)105)27-122-123-30-50-68(115)95-57(36(6)99)72(119)88-44(22-38-25-78-32-81-38)73(120)96-18-8-11-51(96)69(116)82-35(5)59(106)91-48(28-124-125-29-49(67(114)93-50)92-62(109)40(13-15-54(101)102)83-60(107)39-10-7-17-79-39)66(113)86-43(21-37-24-77-31-80-37)64(111)94-56(34(3)4)71(118)89-46(26-98)65(112)87-45(23-53(75)100)74(121)97-19-9-12-52(97)70(117)84-41(61(108)85-42)14-16-55(103)104/h24-25,31-36,39-52,56-57,79,98-99H,7-23,26-30H2,1-6H3,(H2,75,100)(H2,76,105)(H,77,80)(H,78,81)(H,82,116)(H,83,107)(H,84,117)(H,85,108)(H,86,113)(H,87,112)(H,88,119)(H,89,118)(H,90,110)(H,91,106)(H,92,109)(H,93,114)(H,94,111)(H,95,115)(H,101,102)(H,103,104)/t35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1.

What are the key properties of (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?

(4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 1835.11 g/mol, XLogP of -8.59, 22 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-21-(2-amino-2-oxoethyl)-6-carbamoyl-12-(2-carboxyethyl)-48-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-30,45-bis(1H-imidazol-4-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-53-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 168679866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).