N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide

C64H77N10O15+ — CID 170220903

About N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide

N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide (PubChem CID 170220903) has the molecular formula C64H77N10O15+ and a molecular weight of 1226.37 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide
• PubChem CID: 170220903
• Molecular Formula: C64H77N10O15+
• Molecular Weight: 1226.37 g/mol
• Exact Mass: 1225.56
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)c3c1c2[C@@H](NC(=O)CCOCCOCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCC[n+]1ccccc1CCN1C(=O)CC(C)C1=O)CC3
• InChI: InChI=1S/C64H76N10O15/c1-5-64(85)46-31-50-59-44(35-74(50)62(83)45(46)36-89-63(64)84)58-47(17-16-43-40(4)38(2)28-48(71-59)57(43)58)69-52(76)19-23-86-24-25-87-26-27-88-37-68-54(78)33-67-60(81)49(30-41-12-7-6-8-13-41)70-55(79)34-66-53(77)32-65-51(75)15-11-21-72-20-10-9-14-42(72)18-22-73-56(80)29-39(3)61(73)82/h6-10,12-14,20,28,31,39,47,49,85H,5,11,15-19,21-27,29-30,32-37H2,1-4H3,(H5-,65,66,67,68,69,70,75,76,77,78,79,81)/p+1/t39?,47-,49-,64-/m0/s1
• InChIKey: GGDFLBDBPOOPSC-OHZPPOATSA-O
• XLogP: 1.10
• TPSA: 324.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.37
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide (CID 170220903) is N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(C)c(C)c3c1c2[C@@H](NC(=O)CCOCCOCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCC[n+]1ccccc1CCN1C(=O)CC(C)C1=O)CC3.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide?

The InChIKey is GGDFLBDBPOOPSC-OHZPPOATSA-O. The full InChI is InChI=1S/C64H76N10O15/c1-5-64(85)46-31-50-59-44(35-74(50)62(83)45(46)36-89-63(64)84)58-47(17-16-43-40(4)38(2)28-48(71-59)57(43)58)69-52(76)19-23-86-24-25-87-26-27-88-37-68-54(78)33-67-60(81)49(30-41-12-7-6-8-13-41)70-55(79)34-66-53(77)32-65-51(75)15-11-21-72-20-10-9-14-42(72)18-22-73-56(80)29-39(3)61(73)82/h6-10,12-14,20,28,31,39,47,49,85H,5,11,15-19,21-27,29-30,32-37H2,1-4H3,(H5-,65,66,67,68,69,70,75,76,77,78,79,81)/p+1/t39?,47-,49-,64-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide?

N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide has a molecular weight of 1226.37 g/mol, XLogP of 1.10, 30 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[2-[2-[3-[[(10S,23S)-10-ethyl-10-hydroxy-18,19-dimethyl-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(24),17,19-heptaen-23-yl]amino]-3-oxopropoxy]ethoxy]ethoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]pyridin-1-ium-1-yl]butanamide is sourced from PubChem (CID 170220903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).