(5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide

C95H103BrF2N12O20 — CID 157228208

About (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide

(5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide (PubChem CID 157228208) has the molecular formula C95H103BrF2N12O20 and a molecular weight of 1850.83 g/mol. Its IUPAC name is (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide.

Molecular Properties

• Compound Name: (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide
• PubChem CID: 157228208
• Molecular Formula: C95H103BrF2N12O20
• Molecular Weight: 1850.83 g/mol
• Exact Mass: 1848.66
• IUPAC Name: (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide
• SMILES: CCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)NCCCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CBr)CC3
• InChI: InChI=1S/C48H53FN6O10.C47H50BrFN6O10/c1-4-39(58)51-23-28(56)13-17-42(61)53-35(20-27-10-7-6-8-11-27)38(57)16-18-40(59)50-19-9-12-41(60)52-34-15-14-29-26(3)33(49)22-36-43(29)44(34)30-24-55-37(45(30)54-36)21-32-31(46(55)62)25-65-47(63)48(32,64)5-2;1-3-47(64)31-19-36-44-29(23-55(36)45(62)30(31)24-65-46(47)63)43-33(13-12-28-25(2)32(49)20-35(54-44)42(28)43)52-39(59)10-7-17-50-38(58)16-14-37(57)34(18-26-8-5-4-6-9-26)53-40(60)15-11-27(56)22-51-41(61)21-48/h6-8,10-11,21-22,34-35,64H,4-5,9,12-20,23-25H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,53,61);4-6,8-9,19-20,33-34,64H,3,7,10-18,21-24H2,1-2H3,(H,50,58)(H,51,61)(H,52,59)(H,53,60)/t34-,35-,48-;33-,34-,47-/m00/s1
• InChIKey: ATUJVYBCGOLWSE-JHRLWHGBSA-N
• XLogP: 6.94
• TPSA: 463.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.83
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide?

The IUPAC name of (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide (CID 157228208) is (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide.

What is the SMILES notation for (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide?

The canonical SMILES for (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide is CCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)NCCCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CBr)CC3.

What is the InChIKey of (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide?

The InChIKey is ATUJVYBCGOLWSE-JHRLWHGBSA-N. The full InChI is InChI=1S/C48H53FN6O10.C47H50BrFN6O10/c1-4-39(58)51-23-28(56)13-17-42(61)53-35(20-27-10-7-6-8-11-27)38(57)16-18-40(59)50-19-9-12-41(60)52-34-15-14-29-26(3)33(49)22-36-43(29)44(34)30-24-55-37(45(30)54-36)21-32-31(46(55)62)25-65-47(63)48(32,64)5-2;1-3-47(64)31-19-36-44-29(23-55(36)45(62)30(31)24-65-46(47)63)43-33(13-12-28-25(2)32(49)20-35(54-44)42(28)43)52-39(59)10-7-17-50-38(58)16-14-37(57)34(18-26-8-5-4-6-9-26)53-40(60)15-11-27(56)22-51-41(61)21-48/h6-8,10-11,21-22,34-35,64H,4-5,9,12-20,23-25H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,53,61);4-6,8-9,19-20,33-34,64H,3,7,10-18,21-24H2,1-2H3,(H,50,58)(H,51,61)(H,52,59)(H,53,60)/t34-,35-,48-;33-,34-,47-/m00/s1.

What are the key properties of (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide?

(5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide has a molecular weight of 1850.83 g/mol, XLogP of 6.94, 38 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[5-[(2-bromoacetyl)amino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide;(5S)-N-[4-[[(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]-4-oxobutyl]-4-oxo-5-[[4-oxo-5-(propanoylamino)pentanoyl]amino]-6-phenylhexanamide is sourced from PubChem (CID 157228208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).