(4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C53H73AlN10O16 — CID 176555201

About (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 176555201) has the molecular formula C53H73AlN10O16 and a molecular weight of 1133.20 g/mol. Its IUPAC name is (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 176555201
• Molecular Formula: C53H73AlN10O16
• Molecular Weight: 1133.20 g/mol
• Exact Mass: 1132.50
• IUPAC Name: (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)Cc1ccc(CN2CCN(C)CC(=O)O[Al](C)OC(=O)CN(CC)CC2)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)C3
• InChI: InChI=1S/C52H72N10O16.CH3.Al/c1-5-30(3)46(50(75)56-36-15-14-33-8-7-9-34-23-38(62(47(33)34)51(36)76)49(74)57-37-24-45(72)78-52(37)77)58-41(65)26-53-40(64)25-54-48(73)35(16-17-42(66)67)55-39(63)22-31-10-12-32(13-11-31)27-61(19-18-59(4)28-43(68)69)21-20-60(6-2)29-44(70)71;;/h7-13,30,35-38,46,52,77H,5-6,14-29H2,1-4H3,(H,53,64)(H,54,73)(H,55,63)(H,56,75)(H,57,74)(H,58,65)(H,66,67)(H,68,69)(H,70,71);1H3;/q;;+2/p-2/t30-,35-,36-,37-,38-,46-,52+;;/m0../s1
• InChIKey: SUCCTTIGQVJHKG-WXLDBJOOSA-L
• XLogP: -2.25
• TPSA: 341.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.20
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 176555201) is (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)Cc1ccc(CN2CCN(C)CC(=O)O[Al](C)OC(=O)CN(CC)CC2)cc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)C3.

What is the InChIKey of (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is SUCCTTIGQVJHKG-WXLDBJOOSA-L. The full InChI is InChI=1S/C52H72N10O16.CH3.Al/c1-5-30(3)46(50(75)56-36-15-14-33-8-7-9-34-23-38(62(47(33)34)51(36)76)49(74)57-37-24-45(72)78-52(37)77)58-41(65)26-53-40(64)25-54-48(73)35(16-17-42(66)67)55-39(63)22-31-10-12-32(13-11-31)27-61(19-18-59(4)28-43(68)69)21-20-60(6-2)29-44(70)71;;/h7-13,30,35-38,46,52,77H,5-6,14-29H2,1-4H3,(H,53,64)(H,54,73)(H,55,63)(H,56,75)(H,57,74)(H,58,65)(H,66,67)(H,68,69)(H,70,71);1H3;/q;;+2/p-2/t30-,35-,36-,37-,38-,46-,52+;;/m0../s1.

What are the key properties of (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1133.20 g/mol, XLogP of -2.25, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[4-[(6-ethyl-2,12-dimethyl-4,14-dioxo-1,3-dioxa-6,9,12-triaza-2-aluminacyclotetradec-9-yl)methyl]phenyl]acetyl]amino]-5-[[2-[[2-[[(2S,3S)-1-[[(2S,11S)-2-[[(2R,3S)-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]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 176555201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).