2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid

C54H74AlFN12O19 — CID 168928116

About 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid

2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 168928116) has the molecular formula C54H74AlFN12O19 and a molecular weight of 1241.23 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid
• PubChem CID: 168928116
• Molecular Formula: C54H74AlFN12O19
• Molecular Weight: 1241.23 g/mol
• Exact Mass: 1240.50
• IUPAC Name: 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCNC(=O)CCNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CN1CCN(C(=O)CN2CCN3CC(=O)O[Al]4OC(=O)CN(CC2)CC4(F)C3)CC1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1O)C3
• InChI: InChI=1S/C54H76FN12O19.Al/c1-3-30(2)46(50(79)59-35-8-7-31-5-4-6-32-21-38(67(47(31)32)51(35)80)49(78)60-37-23-45(76)86-54(37)85)61-40(69)10-11-56-39(68)9-12-57-48(77)36(22-34(52(81)82)53(83)84)58-41(70)26-62-17-19-66(20-18-62)42(71)27-63-13-15-64(28-43(72)73)24-33(55)25-65(16-14-63)29-44(74)75;/h4-6,30,34-38,46,54,85H,3,7-29H2,1-2H3,(H,56,68)(H,57,77)(H,58,70)(H,59,79)(H,60,78)(H,61,69)(H,72,73)(H,74,75)(H,81,82)(H,83,84);/q;+2/p-2/t30-,35-,36-,37?,38-,46-,54?;/m0./s1
• InChIKey: ABSWJPZPFCZUPG-GSZYSDOPSA-L
• XLogP: -5.76
• TPSA: 401.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.23
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid?

The IUPAC name of 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid (CID 168928116) is 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid.

What is the SMILES notation for 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid?

The canonical SMILES for 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid is CC[C@H](C)[C@H](NC(=O)CCNC(=O)CCNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CN1CCN(C(=O)CN2CCN3CC(=O)O[Al]4OC(=O)CN(CC2)CC4(F)C3)CC1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NC1CC(=O)OC1O)C3.

What is the InChIKey of 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid?

The InChIKey is ABSWJPZPFCZUPG-GSZYSDOPSA-L. The full InChI is InChI=1S/C54H76FN12O19.Al/c1-3-30(2)46(50(79)59-35-8-7-31-5-4-6-32-21-38(67(47(31)32)51(35)80)49(78)60-37-23-45(76)86-54(37)85)61-40(69)10-11-56-39(68)9-12-57-48(77)36(22-34(52(81)82)53(83)84)58-41(70)26-62-17-19-66(20-18-62)42(71)27-63-13-15-64(28-43(72)73)24-33(55)25-65(16-14-63)29-44(74)75;/h4-6,30,34-38,46,54,85H,3,7-29H2,1-2H3,(H,56,68)(H,57,77)(H,58,70)(H,59,79)(H,60,78)(H,61,69)(H,72,73)(H,74,75)(H,81,82)(H,83,84);/q;+2/p-2/t30-,35-,36-,37?,38-,46-,54?;/m0./s1.

What are the key properties of 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid?

2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 1241.23 g/mol, XLogP of -5.76, 23 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[2-[4-[2-(16-fluoro-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminatricyclo[7.5.3.05,16]heptadecan-12-yl)acetyl]piperazin-1-yl]acetyl]amino]-3-[[3-[[3-[[(2S,3S)-1-[[(2S,11S)-2-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 168928116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).