(2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

C104H118F2N20O24 — CID 174357465

About (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 174357465) has the molecular formula C104H118F2N20O24 and a molecular weight of 2070.20 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 174357465
• Molecular Formula: C104H118F2N20O24
• Molecular Weight: 2070.20 g/mol
• Exact Mass: 2068.86
• IUPAC Name: (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCC(=O)N[C@H]2CCc4c(C)c(F)cc5nc6c(c2c45)Cn2c-6cc4c(c2=O)COC(=O)[C@]4(O)CC)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1)CC3
• InChI: InChI=1S/C104H118F2N20O24/c1-5-103(145)54-147-50-65-67(103)36-77-96-63(46-125(77)100(65)142)94-71(23-21-61-57(3)69(105)38-73(119-96)92(61)94)115-87(135)52-148-55-113-81(129)42-111-98(140)75(34-59-16-10-7-11-17-59)117-83(131)44-107-79(127)40-109-85(133)48-121-28-29-122(31-33-123(32-30-121)89(137)20-14-9-15-27-124-90(138)25-26-91(124)139)49-86(134)110-41-80(128)108-45-84(132)118-76(35-60-18-12-8-13-19-60)99(141)112-43-82(130)114-56-149-53-88(136)116-72-24-22-62-58(4)70(106)39-74-93(62)95(72)64-47-126-78(97(64)120-74)37-68-66(101(126)143)51-150-102(144)104(68,146)6-2/h7-8,10-13,16-19,25-26,36-39,71-72,75-76,145-146H,5-6,9,14-15,20-24,27-35,40-56H2,1-4H3,(H,107,127)(H,108,128)(H,109,133)(H,110,134)(H,111,140)(H,112,141)(H,113,129)(H,114,130)(H,115,135)(H,116,136)(H,117,131)(H,118,132)/t71-,72-,75-,76-,103+,104-/m0/s1
• InChIKey: GDUKXQZFPBCZEF-BLUPCREUSA-N
• XLogP: -0.99
• TPSA: 577.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.20
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 174357465) is (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CN1CCN(CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCC(=O)N[C@H]2CCc4c(C)c(F)cc5nc6c(c2c45)Cn2c-6cc4c(c2=O)COC(=O)[C@]4(O)CC)CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1)CC3.

What is the InChIKey of (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is GDUKXQZFPBCZEF-BLUPCREUSA-N. The full InChI is InChI=1S/C104H118F2N20O24/c1-5-103(145)54-147-50-65-67(103)36-77-96-63(46-125(77)100(65)142)94-71(23-21-61-57(3)69(105)38-73(119-96)92(61)94)115-87(135)52-148-55-113-81(129)42-111-98(140)75(34-59-16-10-7-11-17-59)117-83(131)44-107-79(127)40-109-85(133)48-121-28-29-122(31-33-123(32-30-121)89(137)20-14-9-15-27-124-90(138)25-26-91(124)139)49-86(134)110-41-80(128)108-45-84(132)118-76(35-60-18-12-8-13-19-60)99(141)112-43-82(130)114-56-149-53-88(136)116-72-24-22-62-58(4)70(106)39-74-93(62)95(72)64-47-126-78(97(64)120-74)37-68-66(101(126)143)51-150-102(144)104(68,146)6-2/h7-8,10-13,16-19,25-26,36-39,71-72,75-76,145-146H,5-6,9,14-15,20-24,27-35,40-56H2,1-4H3,(H,107,127)(H,108,128)(H,109,133)(H,110,134)(H,111,140)(H,112,141)(H,113,129)(H,114,130)(H,115,135)(H,116,136)(H,117,131)(H,118,132)/t71-,72-,75-,76-,103+,104-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 2070.20 g/mol, XLogP of -0.99, 42 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[2-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-7-[2-[[2-[[2-[[(2S)-1-[[2-[[2-[[(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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 174357465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).