(2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C66H85N7O16 — CID 170703365

About (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170703365) has the molecular formula C66H85N7O16 and a molecular weight of 1232.44 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170703365
• Molecular Formula: C66H85N7O16
• Molecular Weight: 1232.44 g/mol
• Exact Mass: 1231.61
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CNC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)c2)c1
• InChI: InChI=1S/C66H85N7O16/c1-38(2)48(32-39(3)61(82)83)72(10)60(81)58(65(4,5)6)71-59(80)57(67-9)66(7,8)45-21-17-22-46(34-45)70-64(86)87-37-40-26-29-49(88-63-55(79)53(77)54(78)56(89-63)62(84)85)44(33-40)35-69-51(75)30-31-68-50(74)24-15-16-25-52(76)73-36-43-20-12-11-18-41(43)27-28-42-19-13-14-23-47(42)73/h11-14,17-23,26-29,32-34,38,48,53-58,63,67,77-79H,15-16,24-25,30-31,35-37H2,1-10H3,(H,68,74)(H,69,75)(H,70,86)(H,71,80)(H,82,83)(H,84,85)/b28-27-,39-32+/t48-,53+,54+,55-,56+,57-,58-,63-/m1/s1
• InChIKey: IBSKLPNUNCHVAC-DBBPQKGVSA-N
• XLogP: 6.02
• TPSA: 332.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.44
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170703365) is (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CNC(=O)CCNC(=O)CCCCC(=O)N3Cc4ccccc4/C=C\c4ccccc43)c2)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IBSKLPNUNCHVAC-DBBPQKGVSA-N. The full InChI is InChI=1S/C66H85N7O16/c1-38(2)48(32-39(3)61(82)83)72(10)60(81)58(65(4,5)6)71-59(80)57(67-9)66(7,8)45-21-17-22-46(34-45)70-64(86)87-37-40-26-29-49(88-63-55(79)53(77)54(78)56(89-63)62(84)85)44(33-40)35-69-51(75)30-31-68-50(74)24-15-16-25-52(76)73-36-43-20-12-11-18-41(43)27-28-42-19-13-14-23-47(42)73/h11-14,17-23,26-29,32-34,38,48,53-58,63,67,77-79H,15-16,24-25,30-31,35-37H2,1-10H3,(H,68,74)(H,69,75)(H,70,86)(H,71,80)(H,82,83)(H,84,85)/b28-27-,39-32+/t48-,53+,54+,55-,56+,57-,58-,63-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1232.44 g/mol, XLogP of 6.02, 26 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[3-[[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]amino]propanoylamino]methyl]-4-[[3-[(3S)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170703365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).