(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C47H48N6O19 — CID 175626011

About (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 175626011) has the molecular formula C47H48N6O19 and a molecular weight of 1000.92 g/mol. Its IUPAC name is (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 175626011
• Molecular Formula: C47H48N6O19
• Molecular Weight: 1000.92 g/mol
• Exact Mass: 1000.30
• IUPAC Name: (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)C1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@H]5O)ccc2O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)C1=O
• InChI: InChI=1S/C47H48N6O19/c1-19(2)21-12-35(56)52(42(21)61)8-6-33(54)48-7-5-34(55)50-28-9-20(3-4-30(28)71-46-40(60)38(58)39(59)41(72-46)44(63)64)16-68-47(66)49-14-24-22-11-31-32(70-18-69-31)13-27(22)51-36-25(24)15-53-29(36)10-23-26(43(53)62)17-67-45(65)37(23)57/h3-4,9-11,13,19,21,37-41,46,57-60H,5-8,12,14-18H2,1-2H3,(H,48,54)(H,49,66)(H,50,55)(H,63,64)/t21?,37-,38?,39-,40?,41?,46+/m0/s1
• InChIKey: QBSSWVPGYBZSRA-QKKRLSHDSA-N
• XLogP: -0.19
• TPSA: 350.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.92
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 175626011) is (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)C1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@H]5O)ccc2O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)C1=O.

What is the InChIKey of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QBSSWVPGYBZSRA-QKKRLSHDSA-N. The full InChI is InChI=1S/C47H48N6O19/c1-19(2)21-12-35(56)52(42(21)61)8-6-33(54)48-7-5-34(55)50-28-9-20(3-4-30(28)71-46-40(60)38(58)39(59)41(72-46)44(63)64)16-68-47(66)49-14-24-22-11-31-32(70-18-69-31)13-27(22)51-36-25(24)15-53-29(36)10-23-26(43(53)62)17-67-45(65)37(23)57/h3-4,9-11,13,19,21,37-41,46,57-60H,5-8,12,14-18H2,1-2H3,(H,48,54)(H,49,66)(H,50,55)(H,63,64)/t21?,37-,38?,39-,40?,41?,46+/m0/s1.

What are the key properties of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1000.92 g/mol, XLogP of -0.19, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[(5S)-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylcarbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175626011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).