(1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid

C45H73N14O21PS6 — CID 122197529

About (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid

(1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid (PubChem CID 122197529) has the molecular formula C45H73N14O21PS6 and a molecular weight of 1369.53 g/mol. Its IUPAC name is (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid
• PubChem CID: 122197529
• Molecular Formula: C45H73N14O21PS6
• Molecular Weight: 1369.53 g/mol
• Exact Mass: 1368.31
• IUPAC Name: (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(=O)O)CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)CSSC[C@H](N)C(=O)N2
• InChI: InChI=1S/C45H73N14O21PS6/c1-18(2)8-22-36(65)56-27-15-86-87-17-29(44(73)74)50-32(62)10-49-42(71)33(20(4)60)58-41(70)28(54-34(63)19(3)46)16-85-84-13-25(39(68)53-24(37(66)51-22)11-80-81(77,78)79)55-35(64)21(47)12-82-83-14-26(57-40(27)69)38(67)52-23(9-31(48)61)43(72)59-7-5-6-30(59)45(75)76/h18-30,33,60H,5-17,46-47H2,1-4H3,(H2,48,61)(H,49,71)(H,50,62)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,73,74)(H,75,76)(H2,77,78,79)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,33-/m0/s1
• InChIKey: FZQZIDKDPOOFLL-VSMCNCMQSA-N
• XLogP: -7.12
• TPSA: 568.03 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.53
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid?

The IUPAC name of (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid (CID 122197529) is (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid.

What is the SMILES notation for (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid?

The canonical SMILES for (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C(=O)O)CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)CSSC[C@H](N)C(=O)N2.

What is the InChIKey of (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid?

The InChIKey is FZQZIDKDPOOFLL-VSMCNCMQSA-N. The full InChI is InChI=1S/C45H73N14O21PS6/c1-18(2)8-22-36(65)56-27-15-86-87-17-29(44(73)74)50-32(62)10-49-42(71)33(20(4)60)58-41(70)28(54-34(63)19(3)46)16-85-84-13-25(39(68)53-24(37(66)51-22)11-80-81(77,78)79)55-35(64)21(47)12-82-83-14-26(57-40(27)69)38(67)52-23(9-31(48)61)43(72)59-7-5-6-30(59)45(75)76/h18-30,33,60H,5-17,46-47H2,1-4H3,(H2,48,61)(H,49,71)(H,50,62)(H,51,66)(H,52,67)(H,53,68)(H,54,63)(H,55,64)(H,56,65)(H,57,69)(H,58,70)(H,73,74)(H,75,76)(H2,77,78,79)/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,33-/m0/s1.

What are the key properties of (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid?

(1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid has a molecular weight of 1369.53 g/mol, XLogP of -7.12, 15 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S,12S,15R,20R,23R,28R,33S,36S)-23-amino-28-[[(2S)-4-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamoyl]-15-[[(2S)-2-aminopropanoyl]amino]-12-[(1R)-1-hydroxyethyl]-33-(2-methylpropyl)-8,11,14,22,30,32,35,38-octaoxo-36-(phosphonooxymethyl)-3,4,17,18,25,26-hexathia-7,10,13,21,29,31,34,37-octazabicyclo[18.10.8]octatriacontane-6-carboxylic acid is sourced from PubChem (CID 122197529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).