(4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C81H93ClF2N16O15 — CID 174273910

About (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 174273910) has the molecular formula C81H93ClF2N16O15 and a molecular weight of 1604.18 g/mol. Its IUPAC name is (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 174273910
• Molecular Formula: C81H93ClF2N16O15
• Molecular Weight: 1604.18 g/mol
• Exact Mass: 1602.67
• IUPAC Name: (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)cc1)CC3
• InChI: InChI=1S/C81H93ClF2N16O15/c1-6-81(112)55-34-62-70-53(38-100(62)77(108)54(55)40-114-78(81)109)66-45(11-15-51-43(5)56(84)35-61(94-70)67(51)66)36-91-80(111)115-39-44-9-13-50(14-10-44)92-74(105)58(8-7-23-89-79(86)110)97-76(107)69(41(2)3)98-75(106)59(17-18-65(103)104)93-64(102)22-29-113-28-21-63(101)87-24-25-88-72-68(73-95-57-16-12-47(82)33-60(57)96-73)71(99-26-19-49(85)20-27-99)52(37-90-72)46-30-42(4)31-48(83)32-46/h9-10,12-14,16,30-35,37,41,45,49,58-59,69,112H,6-8,11,15,17-29,36,38-40,85H2,1-5H3,(H,87,101)(H,88,90)(H,91,111)(H,92,105)(H,93,102)(H,95,96)(H,97,107)(H,98,106)(H,103,104)(H3,86,89,110)/t45?,58-,59-,69-,81-/m0/s1
• InChIKey: AUMVFSBQOPRTFD-GRYXARBOSA-N
• XLogP: 7.50
• TPSA: 449.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1604.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 174273910) is (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)cc1)CC3.

What is the InChIKey of (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is AUMVFSBQOPRTFD-GRYXARBOSA-N. The full InChI is InChI=1S/C81H93ClF2N16O15/c1-6-81(112)55-34-62-70-53(38-100(62)77(108)54(55)40-114-78(81)109)66-45(11-15-51-43(5)56(84)35-61(94-70)67(51)66)36-91-80(111)115-39-44-9-13-50(14-10-44)92-74(105)58(8-7-23-89-79(86)110)97-76(107)69(41(2)3)98-75(106)59(17-18-65(103)104)93-64(102)22-29-113-28-21-63(101)87-24-25-88-72-68(73-95-57-16-12-47(82)33-60(57)96-73)71(99-26-19-49(85)20-27-99)52(37-90-72)46-30-42(4)31-48(83)32-46/h9-10,12-14,16,30-35,37,41,45,49,58-59,69,112H,6-8,11,15,17-29,36,38-40,85H2,1-5H3,(H,87,101)(H,88,90)(H,91,111)(H,92,105)(H,93,102)(H,95,96)(H,97,107)(H,98,106)(H,103,104)(H3,86,89,110)/t45?,58-,59-,69-,81-/m0/s1.

What are the key properties of (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1604.18 g/mol, XLogP of 7.50, 33 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-chloro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(10S)-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]methylcarbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174273910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).