(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide

C140H196F2N20O46 — CID 172551418

About (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide

(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide (PubChem CID 172551418) has the molecular formula C140H196F2N20O46 and a molecular weight of 2933.20 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
• PubChem CID: 172551418
• Molecular Formula: C140H196F2N20O46
• Molecular Weight: 2933.20 g/mol
• Exact Mass: 2931.36
• IUPAC Name: (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCc2c(C)c(F)cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)[C@]2(O)CC)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C140H196F2N20O46/c1-13-139(185)97-73-107-121-93(77-159(107)135(181)95(97)79-207-137(139)183)119-101(27-25-91-83(3)99(141)75-105(155-121)117(91)119)157-129(175)89(9)149-125(171)85(5)147-127(173)87(7)151-131(177)103(21-15-17-33-143-111(165)81-205-71-69-203-67-65-201-63-61-199-59-57-197-55-53-195-51-49-193-47-45-191-43-41-189-39-37-187-11)153-109(163)23-19-35-145-133(179)123(161-113(167)29-30-114(161)168)124(162-115(169)31-32-116(162)170)134(180)146-36-20-24-110(164)154-104(22-16-18-34-144-112(166)82-206-72-70-204-68-66-202-64-62-200-60-58-198-56-54-196-52-50-194-48-46-192-44-42-190-40-38-188-12)132(178)152-88(8)128(174)148-86(6)126(172)150-90(10)130(176)158-102-28-26-92-84(4)100(142)76-106-118(92)120(102)94-78-160-108(122(94)156-106)74-98-96(136(160)182)80-208-138(184)140(98,186)14-2/h29-32,73-76,85-90,101-104,123-124,185-186H,13-28,33-72,77-82H2,1-12H3,(H,143,165)(H,144,166)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,171)(H,150,172)(H,151,177)(H,152,178)(H,153,163)(H,154,164)(H,157,175)(H,158,176)/t85-,86-,87-,88-,89-,90-,101-,102-,103-,104-,123-,124-,139-,140-/m0/s1
• InChIKey: UGXPLKUFDVJGIV-NFJDEZLWSA-N
• XLogP: -1.18
• TPSA: 829.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 50
• Rotatable Bonds: 101
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2933.20
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?

The IUPAC name of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide (CID 172551418) is (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide.

What is the SMILES notation for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?

The canonical SMILES for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CCc2c(C)c(F)cc4nc5c(c1c24)Cn1c-5cc2c(c1=O)COC(=O)[C@]2(O)CC)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?

The InChIKey is UGXPLKUFDVJGIV-NFJDEZLWSA-N. The full InChI is InChI=1S/C140H196F2N20O46/c1-13-139(185)97-73-107-121-93(77-159(107)135(181)95(97)79-207-137(139)183)119-101(27-25-91-83(3)99(141)75-105(155-121)117(91)119)157-129(175)89(9)149-125(171)85(5)147-127(173)87(7)151-131(177)103(21-15-17-33-143-111(165)81-205-71-69-203-67-65-201-63-61-199-59-57-197-55-53-195-51-49-193-47-45-191-43-41-189-39-37-187-11)153-109(163)23-19-35-145-133(179)123(161-113(167)29-30-114(161)168)124(162-115(169)31-32-116(162)170)134(180)146-36-20-24-110(164)154-104(22-16-18-34-144-112(166)82-206-72-70-204-68-66-202-64-62-200-60-58-198-56-54-196-52-50-194-48-46-192-44-42-190-40-38-188-12)132(178)152-88(8)128(174)148-86(6)126(172)150-90(10)130(176)158-102-28-26-92-84(4)100(142)76-106-118(92)120(102)94-78-160-108(122(94)156-106)74-98-96(136(160)182)80-208-138(184)140(98,186)14-2/h29-32,73-76,85-90,101-104,123-124,185-186H,13-28,33-72,77-82H2,1-12H3,(H,143,165)(H,144,166)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,171)(H,150,172)(H,151,177)(H,152,178)(H,153,163)(H,154,164)(H,157,175)(H,158,176)/t85-,86-,87-,88-,89-,90-,101-,102-,103-,104-,123-,124-,139-,140-/m0/s1.

What are the key properties of (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide?

(2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide has a molecular weight of 2933.20 g/mol, XLogP of -1.18, 101 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis(2,5-dioxopyrrol-1-yl)-N,N'-bis[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]butanediamide is sourced from PubChem (CID 172551418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).