(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C48H48N6O17 — CID 170224614

About (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170224614) has the molecular formula C48H48N6O17 and a molecular weight of 980.94 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170224614
• Molecular Formula: C48H48N6O17
• Molecular Weight: 980.94 g/mol
• Exact Mass: 980.31
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc3c(c1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1)CCC3
• InChI: InChI=1S/C48H48N6O17/c1-2-48(67)28-17-31-38-26(19-54(31)43(62)27(28)21-68-46(48)65)25(37-24-5-3-4-23(24)7-8-29(37)52-38)18-50-47(66)69-20-22-6-9-32(70-45-41(61)39(59)40(60)42(71-45)44(63)64)30(16-22)51-34(56)12-14-49-33(55)13-15-53-35(57)10-11-36(53)58/h6-11,16-17,39-42,45,59-61,67H,2-5,12-15,18-21H2,1H3,(H,49,55)(H,50,66)(H,51,56)(H,63,64)/t39-,40-,41+,42-,45+,48-/m0/s1
• InChIKey: YDEYLYJKXDGZRR-AHZFQINRSA-N
• XLogP: 0.03
• TPSA: 331.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.94
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170224614) is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc3c(c1c2CNC(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1)CCC3.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is YDEYLYJKXDGZRR-AHZFQINRSA-N. The full InChI is InChI=1S/C48H48N6O17/c1-2-48(67)28-17-31-38-26(19-54(31)43(62)27(28)21-68-46(48)65)25(37-24-5-3-4-23(24)7-8-29(37)52-38)18-50-47(66)69-20-22-6-9-32(70-45-41(61)39(59)40(60)42(71-45)44(63)64)30(16-22)51-34(56)12-14-49-33(55)13-15-53-35(57)10-11-36(53)58/h6-11,16-17,39-42,45,59-61,67H,2-5,12-15,18-21H2,1H3,(H,49,55)(H,50,66)(H,51,56)(H,63,64)/t39-,40-,41+,42-,45+,48-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 980.94 g/mol, XLogP of 0.03, 15 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7-oxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,20]tetracosa-1(24),2,4(9),13,15(23),16(20),21-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170224614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).