(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C84H97ClF2N14O19 — CID 174275486

About (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174275486) has the molecular formula C84H97ClF2N14O19 and a molecular weight of 1680.23 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 174275486
• Molecular Formula: C84H97ClF2N14O19
• Molecular Weight: 1680.23 g/mol
• Exact Mass: 1678.67
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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](CCC(=O)CCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)CC3
• InChI: InChI=1S/C84H97ClF2N14O19/c1-6-84(115)55-33-62-68-53(37-101(62)78(109)54(55)39-117-81(84)112)65-44(10-13-51-42(5)56(87)34-61(95-68)66(51)65)35-94-83(114)118-38-43-9-15-58(63(30-43)119-80-72(106)70(104)71(105)73(120-80)79(110)111)98-77(108)59(8-7-21-92-82(89)113)99-76(107)50(40(2)3)14-12-49(102)19-26-116-27-20-64(103)90-22-23-91-74-67(75-96-57-16-11-46(85)32-60(57)97-75)69(100-24-17-48(88)18-25-100)52(36-93-74)45-28-41(4)29-47(86)31-45/h9,11,15-16,28-34,36,40,44,48,50,59,70-73,80,104-106,115H,6-8,10,12-14,17-27,35,37-39,88H2,1-5H3,(H,90,103)(H,91,93)(H,94,114)(H,96,97)(H,98,108)(H,99,107)(H,110,111)(H3,89,92,113)/t44?,50-,59-,70-,71-,72+,73-,80+,84-/m0/s1
• InChIKey: PJJONPXGIFKPHP-UJJQARSDSA-N
• XLogP: 6.91
• TPSA: 487.78 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.23
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174275486) is (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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](CCC(=O)CCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)CC3.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PJJONPXGIFKPHP-UJJQARSDSA-N. The full InChI is InChI=1S/C84H97ClF2N14O19/c1-6-84(115)55-33-62-68-53(37-101(62)78(109)54(55)39-117-81(84)112)65-44(10-13-51-42(5)56(87)34-61(95-68)66(51)65)35-94-83(114)118-38-43-9-15-58(63(30-43)119-80-72(106)70(104)71(105)73(120-80)79(110)111)98-77(108)59(8-7-21-92-82(89)113)99-76(107)50(40(2)3)14-12-49(102)19-26-116-27-20-64(103)90-22-23-91-74-67(75-96-57-16-11-46(85)32-60(57)97-75)69(100-24-17-48(88)18-25-100)52(36-93-74)45-28-41(4)29-47(86)31-45/h9,11,15-16,28-34,36,40,44,48,50,59,70-73,80,104-106,115H,6-8,10,12-14,17-27,35,37-39,88H2,1-5H3,(H,90,103)(H,91,93)(H,94,114)(H,96,97)(H,98,108)(H,99,107)(H,110,111)(H3,89,92,113)/t44?,50-,59-,70-,71-,72+,73-,80+,84-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1680.23 g/mol, XLogP of 6.91, 33 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[(2S)-2-[[(2S)-7-[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]-5-oxo-2-propan-2-ylheptanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-[[(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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174275486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).