(2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid

C55H80N14O18S6 — CID 59925145

About (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 59925145) has the molecular formula C55H80N14O18S6 and a molecular weight of 1417.73 g/mol. Its IUPAC name is (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 59925145
• Molecular Formula: C55H80N14O18S6
• Molecular Weight: 1417.73 g/mol
• Exact Mass: 1416.41
• IUPAC Name: (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](C)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
• InChI: InChI=1S/C55H80N14O18S6/c1-7-30-46(77)59-28(6)45(76)67-36-21-91-92-22-37-52(83)62-31(13-14-42(72)73)47(78)63-32(15-25(2)3)48(79)68-39(54(85)69-38(23-89-88-19-26(4)43(74)66-37)53(84)64-33(17-40(56)70)49(80)61-30)24-93-90-20-35(60-41(71)18-57-44(75)27(5)58-50(36)81)51(82)65-34(55(86)87)16-29-11-9-8-10-12-29/h8-12,25-28,30-39H,7,13-24H2,1-6H3,(H2,56,70)(H,57,75)(H,58,81)(H,59,77)(H,60,71)(H,61,80)(H,62,83)(H,63,78)(H,64,84)(H,65,82)(H,66,74)(H,67,76)(H,68,79)(H,69,85)(H,72,73)(H,86,87)/t26-,27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
• InChIKey: PZYXBFGOIDVUMT-KYGVJYPESA-N
• XLogP: -3.70
• TPSA: 495.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.73
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid (CID 59925145) is (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid is CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](C)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2.

What is the InChIKey of (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is PZYXBFGOIDVUMT-KYGVJYPESA-N. The full InChI is InChI=1S/C55H80N14O18S6/c1-7-30-46(77)59-28(6)45(76)67-36-21-91-92-22-37-52(83)62-31(13-14-42(72)73)47(78)63-32(15-25(2)3)48(79)68-39(54(85)69-38(23-89-88-19-26(4)43(74)66-37)53(84)64-33(17-40(56)70)49(80)61-30)24-93-90-20-35(60-41(71)18-57-44(75)27(5)58-50(36)81)51(82)65-34(55(86)87)16-29-11-9-8-10-12-29/h8-12,25-28,30-39H,7,13-24H2,1-6H3,(H2,56,70)(H,57,75)(H,58,81)(H,59,77)(H,60,71)(H,61,80)(H,62,83)(H,63,78)(H,64,84)(H,65,82)(H,66,74)(H,67,76)(H,68,79)(H,69,85)(H,72,73)(H,86,87)/t26-,27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1417.73 g/mol, XLogP of -3.70, 13 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4S,7S,10R,15R,21S,24R,27S,30S,33S,36R,41R)-33-(2-amino-2-oxoethyl)-4-(2-carboxyethyl)-30-ethyl-21,27,41-trimethyl-7-(2-methylpropyl)-2,5,8,17,20,23,26,29,32,35,42,49-dodecaoxo-12,13,38,39,45,46-hexathia-3,6,9,16,19,22,25,28,31,34,43,48-dodecazatricyclo[22.19.4.210,36]nonatetracontane-15-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59925145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).