(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C63H75FN12O16 — CID 126512134

About (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 126512134) has the molecular formula C63H75FN12O16 and a molecular weight of 1275.36 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 126512134
• Molecular Formula: C63H75FN12O16
• Molecular Weight: 1275.36 g/mol
• Exact Mass: 1274.54
• IUPAC Name: (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN(CC(=O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)CC3
• InChI: InChI=1S/C63H75FN12O16/c1-3-63(91)39-26-46-57-37(31-76(46)60(88)38(39)33-92-62(63)90)56-42(19-18-36-34(2)40(64)27-43(71-57)55(36)56)69-47(77)17-12-23-74(32-51(81)73-48(78)16-8-5-11-24-75-52(82)20-21-53(75)83)61(89)45(25-35-13-6-4-7-14-35)70-50(80)30-67-49(79)29-68-59(87)44(28-54(84)85)72-58(86)41(66)15-9-10-22-65/h4,6-7,13-14,20-21,26-27,41-42,44-45,91H,3,5,8-12,15-19,22-25,28-33,65-66H2,1-2H3,(H,67,79)(H,68,87)(H,69,77)(H,70,80)(H,72,86)(H,84,85)(H,73,78,81)/t41-,42-,44-,45-,63-/m0/s1
• InChIKey: MMEHOQJBIHXLGT-QDMMSBLZSA-N
• XLogP: -0.26
• TPSA: 420.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.36
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 126512134) is (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCN(CC(=O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)CC3.

What is the InChIKey of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is MMEHOQJBIHXLGT-QDMMSBLZSA-N. The full InChI is InChI=1S/C63H75FN12O16/c1-3-63(91)39-26-46-57-37(31-76(46)60(88)38(39)33-92-62(63)90)56-42(19-18-36-34(2)40(64)27-43(71-57)55(36)56)69-47(77)17-12-23-74(32-51(81)73-48(78)16-8-5-11-24-75-52(82)20-21-53(75)83)61(89)45(25-35-13-6-4-7-14-35)70-50(80)30-67-49(79)29-68-59(87)44(28-54(84)85)72-58(86)41(66)15-9-10-22-65/h4,6-7,13-14,20-21,26-27,41-42,44-45,91H,3,5,8-12,15-19,22-25,28-33,65-66H2,1-2H3,(H,67,79)(H,68,87)(H,69,77)(H,70,80)(H,72,86)(H,84,85)(H,73,78,81)/t41-,42-,44-,45-,63-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1275.36 g/mol, XLogP of -0.26, 31 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[2-[[2-[[(2S)-1-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxoethyl]-[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]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126512134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).