(3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C63H71FN10O16S — CID 177024853

About (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 177024853) has the molecular formula C63H71FN10O16S and a molecular weight of 1275.38 g/mol. Its IUPAC name is (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 177024853
• Molecular Formula: C63H71FN10O16S
• Molecular Weight: 1275.38 g/mol
• Exact Mass: 1274.48
• IUPAC Name: (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN2CC4(CCOCC4)c4nc(S(=O)(=O)C5CCCC5)ncc4C2=O)C(C)C)cc1)CC3
• InChI: InChI=1S/C63H71FN10O16S/c1-6-63(85)41-23-46-52-39(27-74(46)58(82)40(41)29-89-59(63)83)50-43(16-15-37-32(4)42(64)24-44(69-52)49(37)50)70-61(84)90-28-34-11-13-35(14-12-34)67-54(78)33(5)66-56(80)51(31(2)3)71-55(79)45(25-48(76)77)68-47(75)17-20-73-30-62(18-21-88-22-19-62)53-38(57(73)81)26-65-60(72-53)91(86,87)36-9-7-8-10-36/h11-14,23-24,26,31,33,36,43,45,51,85H,6-10,15-22,25,27-30H2,1-5H3,(H,66,80)(H,67,78)(H,68,75)(H,70,84)(H,71,79)(H,76,77)/t33-,43-,45-,51-,63-/m0/s1
• InChIKey: JMHXNBCXSLJXHO-BSCDPBQMSA-N
• XLogP: 4.08
• TPSA: 362.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.38
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 177024853) is (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN2CC4(CCOCC4)c4nc(S(=O)(=O)C5CCCC5)ncc4C2=O)C(C)C)cc1)CC3.

What is the InChIKey of (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is JMHXNBCXSLJXHO-BSCDPBQMSA-N. The full InChI is InChI=1S/C63H71FN10O16S/c1-6-63(85)41-23-46-52-39(27-74(46)58(82)40(41)29-89-59(63)83)50-43(16-15-37-32(4)42(64)24-44(69-52)49(37)50)70-61(84)90-28-34-11-13-35(14-12-34)67-54(78)33(5)66-56(80)51(31(2)3)71-55(79)45(25-48(76)77)68-47(75)17-20-73-30-62(18-21-88-22-19-62)53-38(57(73)81)26-65-60(72-53)91(86,87)36-9-7-8-10-36/h11-14,23-24,26,31,33,36,43,45,51,85H,6-10,15-22,25,27-30H2,1-5H3,(H,66,80)(H,67,78)(H,68,75)(H,70,84)(H,71,79)(H,76,77)/t33-,43-,45-,51-,63-/m0/s1.

What are the key properties of (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1275.38 g/mol, XLogP of 4.08, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2-cyclopentylsulfonyl-5-oxospiro[7H-pyrido[4,3-d]pyrimidine-8,4'-oxane]-6-yl)propanoylamino]-4-[[(2S)-1-[[(2S)-1-[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]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177024853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).