3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid

C67H100N22O22S4 — CID 162662170

About 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid (PubChem CID 162662170) has the molecular formula C67H100N22O22S4 and a molecular weight of 1693.94 g/mol. Its IUPAC name is 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid
• PubChem CID: 162662170
• Molecular Formula: C67H100N22O22S4
• Molecular Weight: 1693.94 g/mol
• Exact Mass: 1692.63
• IUPAC Name: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C67H100N22O22S4/c1-7-30(4)51-65(109)82-41(52(70)96)23-112-113-26-44-60(104)81-40(22-90)58(102)80-39(17-34-21-72-28-74-34)67(111)88-14-8-10-45(88)62(106)75-32(6)54(98)84-43(25-115-114-24-42(61(105)85-44)83-53(97)31(5)68)59(103)77-36(18-47(69)91)57(101)86-50(29(2)3)64(108)78-37(19-49(94)95)56(100)79-38(16-33-20-71-27-73-33)66(110)89-15-9-11-46(89)63(107)76-35(55(99)87-51)12-13-48(92)93/h20-21,27-32,35-46,50-51,90H,7-19,22-26,68H2,1-6H3,(H2,69,91)(H2,70,96)(H,71,73)(H,72,74)(H,75,106)(H,76,107)(H,77,103)(H,78,108)(H,79,100)(H,80,102)(H,81,104)(H,82,109)(H,83,97)(H,84,98)(H,85,105)(H,86,101)(H,87,99)(H,92,93)(H,94,95)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1
• InChIKey: YKOSBWOAHYQFEW-WCOQKHTOSA-N
• XLogP: -8.25
• TPSA: 683.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.94
LogP ≤ 5	-8.25
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid?

The IUPAC name of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid (CID 162662170) is 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid?

The canonical SMILES for 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2.

What is the InChIKey of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid?

The InChIKey is YKOSBWOAHYQFEW-WCOQKHTOSA-N. The full InChI is InChI=1S/C67H100N22O22S4/c1-7-30(4)51-65(109)82-41(52(70)96)23-112-113-26-44-60(104)81-40(22-90)58(102)80-39(17-34-21-72-28-74-34)67(111)88-14-8-10-45(88)62(106)75-32(6)54(98)84-43(25-115-114-24-42(61(105)85-44)83-53(97)31(5)68)59(103)77-36(18-47(69)91)57(101)86-50(29(2)3)64(108)78-37(19-49(94)95)56(100)79-38(16-33-20-71-27-73-33)66(110)89-15-9-11-46(89)63(107)76-35(55(99)87-51)12-13-48(92)93/h20-21,27-32,35-46,50-51,90H,7-19,22-26,68H2,1-6H3,(H2,69,91)(H2,70,96)(H,71,73)(H,72,74)(H,75,106)(H,76,107)(H,77,103)(H,78,108)(H,79,100)(H,80,102)(H,81,104)(H,82,109)(H,83,97)(H,84,98)(H,85,105)(H,86,101)(H,87,99)(H,92,93)(H,94,95)/t30-,31-,32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1.

What are the key properties of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid?

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid has a molecular weight of 1693.94 g/mol, XLogP of -8.25, 18 rotatable bonds, 21 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(2-amino-2-oxoethyl)-53-[[(2S)-2-aminopropanoyl]amino]-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-48-(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-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-12-yl]propanoic acid is sourced from PubChem (CID 162662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).