3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid

C64H96N22O22S4 — CID 162667960

About 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid (PubChem CID 162667960) has the molecular formula C64H96N22O22S4 and a molecular weight of 1653.87 g/mol. Its IUPAC name is 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid
• PubChem CID: 162667960
• Molecular Formula: C64H96N22O22S4
• Molecular Weight: 1653.87 g/mol
• Exact Mass: 1652.60
• IUPAC Name: 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-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)CN)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)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
• InChI: InChI=1S/C64H96N22O22S4/c1-7-28(4)49-63(107)81-39(50(67)94)21-109-111-24-42-60(104)80-38(20-87)57(101)76-34(13-31-18-68-25-70-31)54(98)73-29(5)51(95)72-30(6)52(96)82-41(23-112-110-22-40(58(102)83-42)74-45(89)17-65)59(103)77-35(15-44(66)88)56(100)84-48(27(2)3)62(106)78-36(16-47(92)93)55(99)79-37(14-32-19-69-26-71-32)64(108)86-12-8-9-43(86)61(105)75-33(53(97)85-49)10-11-46(90)91/h18-19,25-30,33-43,48-49,87H,7-17,20-24,65H2,1-6H3,(H2,66,88)(H2,67,94)(H,68,70)(H,69,71)(H,72,95)(H,73,98)(H,74,89)(H,75,105)(H,76,101)(H,77,103)(H,78,106)(H,79,99)(H,80,104)(H,81,107)(H,82,96)(H,83,102)(H,84,100)(H,85,97)(H,90,91)(H,92,93)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1
• InChIKey: WKQCEVWNFPAZCP-YBUQGGCGSA-N
• XLogP: -9.12
• TPSA: 692.10 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.87
LogP ≤ 5	-9.12
H-Bond Donors ≤ 5	22
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,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid?

The IUPAC name of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid (CID 162667960) is 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid?

The canonical SMILES for 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-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)CN)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)N[C@@H](C)C(=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,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid?

The InChIKey is WKQCEVWNFPAZCP-YBUQGGCGSA-N. The full InChI is InChI=1S/C64H96N22O22S4/c1-7-28(4)49-63(107)81-39(50(67)94)21-109-111-24-42-60(104)80-38(20-87)57(101)76-34(13-31-18-68-25-70-31)54(98)73-29(5)51(95)72-30(6)52(96)82-41(23-112-110-22-40(58(102)83-42)74-45(89)17-65)59(103)77-35(15-44(66)88)56(100)84-48(27(2)3)62(106)78-36(16-47(92)93)55(99)79-37(14-32-19-69-26-71-32)64(108)86-12-8-9-43(86)61(105)75-33(53(97)85-49)10-11-46(90)91/h18-19,25-30,33-43,48-49,87H,7-17,20-24,65H2,1-6H3,(H2,66,88)(H2,67,94)(H,68,70)(H,69,71)(H,72,95)(H,73,98)(H,74,89)(H,75,105)(H,76,101)(H,77,103)(H,78,106)(H,79,99)(H,80,104)(H,81,107)(H,82,96)(H,83,102)(H,84,100)(H,85,97)(H,90,91)(H,92,93)/t28-,29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1.

What are the key properties of 3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid?

3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid has a molecular weight of 1653.87 g/mol, XLogP of -9.12, 18 rotatable bonds, 22 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,42S,45S,50R)-50-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-6-carbamoyl-24-(carboxymethyl)-45-(hydroxymethyl)-21,42-bis(1H-imidazol-5-ylmethyl)-36,39-dimethyl-8,11,14,20,23,26,29,32,35,38,41,44,47,49-tetradecaoxo-27-propan-2-yl-3,4,52,53-tetrathia-7,10,13,19,22,25,28,31,34,37,40,43,46,48-tetradecazatricyclo[31.14.7.015,19]tetrapentacontan-12-yl]propanoic acid is sourced from PubChem (CID 162667960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).