N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide

C53H58FN9O13 — CID 170087941

About N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide (PubChem CID 170087941) has the molecular formula C53H58FN9O13 and a molecular weight of 1048.09 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide
• PubChem CID: 170087941
• Molecular Formula: C53H58FN9O13
• Molecular Weight: 1048.09 g/mol
• Exact Mass: 1047.41
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1C(=O)C1COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1O)CC3
• InChI: InChI=1S/C53H58FN9O13/c1-3-53(74)33-19-38-48-31(24-62(38)50(71)32(33)25-76-52(53)73)47-37(14-13-30-28(2)34(54)20-35(60-48)46(30)47)63-39(51(63)72)26-75-27-58-42(66)22-57-49(70)36(18-29-10-6-4-7-11-29)59-43(67)23-56-41(65)21-55-40(64)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,36-37,39,44,68,74H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,55,64)(H,56,65)(H,57,70)(H,58,66)(H,59,67)/t36-,37-,39?,44?,53-,63?/m0/s1
• InChIKey: IDPUPHQSIIQSJT-DTCGCEFWSA-N
• XLogP: 0.17
• TPSA: 296.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.09
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide (CID 170087941) is N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N1C(=O)C1COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1O)CC3.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide?

The InChIKey is IDPUPHQSIIQSJT-DTCGCEFWSA-N. The full InChI is InChI=1S/C53H58FN9O13/c1-3-53(74)33-19-38-48-31(24-62(38)50(71)32(33)25-76-52(53)73)47-37(14-13-30-28(2)34(54)20-35(60-48)46(30)47)63-39(51(63)72)26-75-27-58-42(66)22-57-49(70)36(18-29-10-6-4-7-11-29)59-43(67)23-56-41(65)21-55-40(64)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,36-37,39,44,68,74H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,55,64)(H,56,65)(H,57,70)(H,58,66)(H,59,67)/t36-,37-,39?,44?,53-,63?/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide?

N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide has a molecular weight of 1048.09 g/mol, XLogP of 0.17, 22 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[[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]-3-oxoaziridin-2-yl]methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanamide is sourced from PubChem (CID 170087941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).