[2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate

C84H102ClF2N17O16 — CID 174265333

About [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate

[2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate (PubChem CID 174265333) has the molecular formula C84H102ClF2N17O16 and a molecular weight of 1679.29 g/mol. Its IUPAC name is [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate.

Molecular Properties

• Compound Name: [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate
• PubChem CID: 174265333
• Molecular Formula: C84H102ClF2N17O16
• Molecular Weight: 1679.29 g/mol
• Exact Mass: 1677.73
• IUPAC Name: [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate
• 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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)cc1C(=O)NCCN)CC3
• InChI: InChI=1S/C84H102ClF2N17O16/c1-6-84(114)59-39-66-73-57(42-104(66)80(110)58(59)44-119-81(84)111)70-62(14-12-54-47(5)60(87)40-65(97-73)69(54)70)101-83(113)120-43-48-9-11-53(38-55(48)77(107)93-21-19-88)96-78(108)63(8-7-20-94-82(90)112)100-79(109)72(45(2)3)102-68(106)18-27-116-29-31-118-33-32-117-30-28-115-26-17-67(105)91-22-23-92-75-71(76-98-61-13-10-50(85)37-64(61)99-76)74(103-24-15-52(89)16-25-103)56(41-95-75)49-34-46(4)35-51(86)36-49/h9-11,13,34-41,45,52,62-63,72,114H,6-8,12,14-33,42-44,88-89H2,1-5H3,(H,91,105)(H,92,95)(H,93,107)(H,96,108)(H,98,99)(H,100,109)(H,101,113)(H,102,106)(H3,90,94,112)/t62-,63-,72-,84-/m0/s1
• InChIKey: GSZUEMHONRFGNR-SWJCZFKUSA-N
• XLogP: 6.85
• TPSA: 466.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1679.29
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate?

The IUPAC name of [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate (CID 174265333) is [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate.

What is the SMILES notation for [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate?

The canonical SMILES for [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate 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](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)NCCNc2ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c2-c2nc4ccc(Cl)cc4[nH]2)C(C)C)cc1C(=O)NCCN)CC3.

What is the InChIKey of [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate?

The InChIKey is GSZUEMHONRFGNR-SWJCZFKUSA-N. The full InChI is InChI=1S/C84H102ClF2N17O16/c1-6-84(114)59-39-66-73-57(42-104(66)80(110)58(59)44-119-81(84)111)70-62(14-12-54-47(5)60(87)40-65(97-73)69(54)70)101-83(113)120-43-48-9-11-53(38-55(48)77(107)93-21-19-88)96-78(108)63(8-7-20-94-82(90)112)100-79(109)72(45(2)3)102-68(106)18-27-116-29-31-118-33-32-117-30-28-115-26-17-67(105)91-22-23-92-75-71(76-98-61-13-10-50(85)37-64(61)99-76)74(103-24-15-52(89)16-25-103)56(41-95-75)49-34-46(4)35-51(86)36-49/h9-11,13,34-41,45,52,62-63,72,114H,6-8,12,14-33,42-44,88-89H2,1-5H3,(H,91,105)(H,92,95)(H,93,107)(H,96,108)(H,98,99)(H,100,109)(H,101,113)(H,102,106)(H3,90,94,112)/t62-,63-,72-,84-/m0/s1.

What are the key properties of [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate?

[2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate has a molecular weight of 1679.29 g/mol, XLogP of 6.85, 39 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-aminoethylcarbamoyl)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(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]carbamate is sourced from PubChem (CID 174265333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).