(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C85H118F2N10O22 — CID 146256570

About (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 146256570) has the molecular formula C85H118F2N10O22 and a molecular weight of 1669.92 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 146256570
• Molecular Formula: C85H118F2N10O22
• Molecular Weight: 1669.92 g/mol
• Exact Mass: 1668.84
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)NCOCC(=O)[C@@]23OC(CCC)O[C@@H]2C[C@H]2C[C@@](F)([C@@]4(C)C=CC(=O)C=C4[C@@H](F)CC)[C@@H](O)C[C@@]23C)cc1)C(C)C
• InChI: InChI=1S/C85H118F2N10O22/c1-9-18-75-118-69-45-59-47-84(87,82(7)34-32-61(98)46-62(82)63(86)12-4)67(99)48-83(59,8)85(69,119-75)68(100)52-116-53-92-72(103)49-91-81(111)117-51-55-24-26-60(27-25-55)93-77(107)64(22-17-35-90-80(88)110)95-79(109)76(54(5)6)96-78(108)65(28-31-74(105)106)94-71(102)33-37-112-39-41-114-43-44-115-42-40-113-38-36-89-70(101)29-30-73(104)97(66-23-16-15-20-57(66)11-3)50-58-21-14-13-19-56(58)10-2/h11,13-16,19-21,23-27,32,34,46,54,59,63-65,67,69,75-76,99H,3,9-10,12,17-18,22,28-31,33,35-45,47-53H2,1-2,4-8H3,(H,89,101)(H,91,111)(H,92,103)(H,93,107)(H,94,102)(H,95,109)(H,96,108)(H,105,106)(H3,88,90,110)/t59-,63-,64-,65-,67-,69+,75?,76-,82-,83-,84-,85+/m0/s1
• InChIKey: DDLRBHQWGGCJHC-VYZCPNSXSA-N
• XLogP: 6.72
• TPSA: 444.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.92
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 146256570) is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)NCOCC(=O)[C@@]23OC(CCC)O[C@@H]2C[C@H]2C[C@@](F)([C@@]4(C)C=CC(=O)C=C4[C@@H](F)CC)[C@@H](O)C[C@@]23C)cc1)C(C)C.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is DDLRBHQWGGCJHC-VYZCPNSXSA-N. The full InChI is InChI=1S/C85H118F2N10O22/c1-9-18-75-118-69-45-59-47-84(87,82(7)34-32-61(98)46-62(82)63(86)12-4)67(99)48-83(59,8)85(69,119-75)68(100)52-116-53-92-72(103)49-91-81(111)117-51-55-24-26-60(27-25-55)93-77(107)64(22-17-35-90-80(88)110)95-79(109)76(54(5)6)96-78(108)65(28-31-74(105)106)94-71(102)33-37-112-39-41-114-43-44-115-42-40-113-38-36-89-70(101)29-30-73(104)97(66-23-16-15-20-57(66)11-3)50-58-21-14-13-19-56(58)10-2/h11,13-16,19-21,23-27,32,34,46,54,59,63-65,67,69,75-76,99H,3,9-10,12,17-18,22,28-31,33,35-45,47-53H2,1-2,4-8H3,(H,89,101)(H,91,111)(H,92,103)(H,93,107)(H,94,102)(H,95,109)(H,96,108)(H,105,106)(H3,88,90,110)/t59-,63-,64-,65-,67-,69+,75?,76-,82-,83-,84-,85+/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1669.92 g/mol, XLogP of 6.72, 52 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[[2-[[2-[(3aR,4aS,6R,7S,8aS,8bS)-6-fluoro-6-[(1S)-2-[(1S)-1-fluoropropyl]-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-3a,4,4a,5,7,8-hexahydroindeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[4-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 146256570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).