(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C53H59N7O20S — CID 174038301

About (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174038301) has the molecular formula C53H59N7O20S and a molecular weight of 1146.15 g/mol. Its IUPAC name is (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 174038301
• Molecular Formula: C53H59N7O20S
• Molecular Weight: 1146.15 g/mol
• Exact Mass: 1145.35
• IUPAC Name: (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)NCC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)ccc2O[C@@H]2OC(C(=O)O)[C@@H](O)C(O)C2O)C1=O
• InChI: InChI=1S/C53H59N7O20S/c1-3-5-6-13-81-37-18-41(64)59(48(37)69)12-10-38(61)54-11-9-39(62)57-32-14-25(7-8-34(32)79-50-45(67)43(65)44(66)46(80-50)49(70)71)22-76-52(73)56-20-40(63)55-19-27-26-15-35-36(78-24-77-35)17-31(26)58-42-28(27)21-60-33(42)16-30-29(47(60)68)23-75-51(72)53(30,74)4-2/h7-8,14-17,37,43-46,50,65-67,74H,3-6,9-13,18-24H2,1-2H3,(H,54,61)(H,55,63)(H,56,73)(H,57,62)(H,70,71)/t37?,43?,44-,45?,46?,50+,53-/m0/s1
• InChIKey: PROICDIIKZQCQH-JJFRUBQNSA-N
• XLogP: 0.51
• TPSA: 379.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.15
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174038301) is (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCSC1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)NCC(=O)NCc3c4c(nc5cc6c(cc35)OCO6)-c3cc5c(c(=O)n3C4)COC(=O)[C@]5(O)CC)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-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PROICDIIKZQCQH-JJFRUBQNSA-N. The full InChI is InChI=1S/C53H59N7O20S/c1-3-5-6-13-81-37-18-41(64)59(48(37)69)12-10-38(61)54-11-9-39(62)57-32-14-25(7-8-34(32)79-50-45(67)43(65)44(66)46(80-50)49(70)71)22-76-52(73)56-20-40(63)55-19-27-26-15-35-36(78-24-77-35)17-31(26)58-42-28(27)21-60-33(42)16-30-29(47(60)68)23-75-51(72)53(30,74)4-2/h7-8,14-17,37,43-46,50,65-67,74H,3-6,9-13,18-24H2,1-2H3,(H,54,61)(H,55,63)(H,56,73)(H,57,62)(H,70,71)/t37?,43?,44-,45?,46?,50+,53-/m0/s1.

What are the key properties of (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1146.15 g/mol, XLogP of 0.51, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[2-[3-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]propanoylamino]-4-[[2-[[(5S)-5-ethyl-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]methylamino]-2-oxoethyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174038301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).