[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate

C59H88N6O16 — CID 130396146

About [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate

[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate (PubChem CID 130396146) has the molecular formula C59H88N6O16 and a molecular weight of 1137.38 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate
• PubChem CID: 130396146
• Molecular Formula: C59H88N6O16
• Molecular Weight: 1137.38 g/mol
• Exact Mass: 1136.63
• IUPAC Name: [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate
• SMILES: C=C1CC2CC[C@]34C[C@@H](O)C(O3)[C@H]3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3C(CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)[C@@H]3OC
• InChI: InChI=1S/C59H88N6O16/c1-30(2)51(60)56(70)65-42(8-7-19-62-57(61)71)55(69)64-35-11-9-34(10-12-35)29-74-58(72)63-28-37(67)24-48-52(73-6)41-23-36(66)22-39-14-16-45-54(77-39)50-26-49(78-45)53-43(68)27-59(80-50,81-53)18-17-40-21-32(4)44(75-40)15-13-38-20-31(3)33(5)46(76-38)25-47(41)79-48/h9-12,30-31,37-54,67-68H,4-5,7-8,13-29,60H2,1-3,6H3,(H,63,72)(H,64,69)(H,65,70)(H3,61,62,71)/t31-,37+,38+,39?,40?,41?,42?,43-,44?,45?,46?,47?,48-,49-,50?,51+,52-,53?,54+,59-/m1/s1
• InChIKey: DGPDKWVRYBSLSR-MURNPXKKSA-N
• XLogP: 4.24
• TPSA: 309.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.38
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate?

The IUPAC name of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate (CID 130396146) is [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate.

What is the SMILES notation for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate?

The canonical SMILES for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate is C=C1CC2CC[C@]34C[C@@H](O)C(O3)[C@H]3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3C(CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)[C@@H]3OC.

What is the InChIKey of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate?

The InChIKey is DGPDKWVRYBSLSR-MURNPXKKSA-N. The full InChI is InChI=1S/C59H88N6O16/c1-30(2)51(60)56(70)65-42(8-7-19-62-57(61)71)55(69)64-35-11-9-34(10-12-35)29-74-58(72)63-28-37(67)24-48-52(73-6)41-23-36(66)22-39-14-16-45-54(77-39)50-26-49(78-45)53-43(68)27-59(80-50,81-53)18-17-40-21-32(4)44(75-40)15-13-38-20-31(3)33(5)46(76-38)25-47(41)79-48/h9-12,30-31,37-54,67-68H,4-5,7-8,13-29,60H2,1-3,6H3,(H,63,72)(H,64,69)(H,65,70)(H3,61,62,71)/t31-,37+,38+,39?,40?,41?,42?,43-,44?,45?,46?,47?,48-,49-,50?,51+,52-,53?,54+,59-/m1/s1.

What are the key properties of [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate?

[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate has a molecular weight of 1137.38 g/mol, XLogP of 4.24, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1R,10S,12R,18R,19R,28S,31R,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamate is sourced from PubChem (CID 130396146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).