(2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C98H128FN9O31 — CID 174306943

About (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174306943) has the molecular formula C98H128FN9O31 and a molecular weight of 1947.13 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 174306943
• Molecular Formula: C98H128FN9O31
• Molecular Weight: 1947.13 g/mol
• Exact Mass: 1945.87
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)C2CCN(C(=O)CCCCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)CC2)c1)CC3
• InChI: InChI=1S/C98H128FN9O31/c1-4-98(123)72-54-78-86-70(59-108(78)93(118)71(72)61-136-96(98)121)85-74(21-20-69-62(2)73(99)55-75(103-86)84(69)85)105-97(122)137-60-63-17-22-79(138-95-89(115)87(113)88(114)90(139-95)94(119)120)68(53-63)56-101-80(109)23-27-100-92(117)76(104-91(116)66-24-28-106(29-25-66)82(111)15-9-10-16-83(112)107-58-67-13-6-5-11-64(67)18-19-65-12-7-8-14-77(65)107)57-102-81(110)26-30-125-33-34-127-37-38-129-41-42-131-45-46-133-49-50-135-52-51-134-48-47-132-44-43-130-40-39-128-36-35-126-32-31-124-3/h5-8,11-14,17-19,22,53-55,66,74,76,87-90,95,113-115,123H,4,9-10,15-16,20-21,23-52,56-61H2,1-3H3,(H,100,117)(H,101,109)(H,102,110)(H,104,116)(H,105,122)(H,119,120)/b19-18-/t74-,76-,87-,88-,89+,90-,95+,98-/m0/s1
• InChIKey: HCMQRKOHFSQDSC-YZGORPOLSA-N
• XLogP: 4.17
• TPSA: 503.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 58
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.13
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174306943) is (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCNC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)C2CCN(C(=O)CCCCC(=O)N4Cc5ccccc5/C=C\c5ccccc54)CC2)c1)CC3.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HCMQRKOHFSQDSC-YZGORPOLSA-N. The full InChI is InChI=1S/C98H128FN9O31/c1-4-98(123)72-54-78-86-70(59-108(78)93(118)71(72)61-136-96(98)121)85-74(21-20-69-62(2)73(99)55-75(103-86)84(69)85)105-97(122)137-60-63-17-22-79(138-95-89(115)87(113)88(114)90(139-95)94(119)120)68(53-63)56-101-80(109)23-27-100-92(117)76(104-91(116)66-24-28-106(29-25-66)82(111)15-9-10-16-83(112)107-58-67-13-6-5-11-64(67)18-19-65-12-7-8-14-77(65)107)57-102-81(110)26-30-125-33-34-127-37-38-129-41-42-131-45-46-133-49-50-135-52-51-134-48-47-132-44-43-130-40-39-128-36-35-126-32-31-124-3/h5-8,11-14,17-19,22,53-55,66,74,76,87-90,95,113-115,123H,4,9-10,15-16,20-21,23-52,56-61H2,1-3H3,(H,100,117)(H,101,109)(H,102,110)(H,104,116)(H,105,122)(H,119,120)/b19-18-/t74-,76-,87-,88-,89+,90-,95+,98-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1947.13 g/mol, XLogP of 4.17, 58 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[3-[[(2S)-2-[[1-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-6-oxohexanoyl]piperidine-4-carbonyl]amino]-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoylamino]methyl]-4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174306943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).