(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C53H56FN9O14 — CID 167089529

About (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 167089529) has the molecular formula C53H56FN9O14 and a molecular weight of 1062.08 g/mol. Its IUPAC name is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 167089529
• Molecular Formula: C53H56FN9O14
• Molecular Weight: 1062.08 g/mol
• Exact Mass: 1061.39
• IUPAC Name: (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O
• InChI: InChI=1S/C53H56FN9O14/c1-27-29-12-13-34(47-30-25-63-38(48(30)61-36(46(29)47)21-33(27)54)20-32-31(51(63)74)26-77-52(75)53(32,2)76)58-42(67)24-57-50(73)37(19-28-9-5-3-6-10-28)60-41(66)23-55-40(65)22-56-49(72)35(14-17-45(70)71)59-39(64)11-7-4-8-18-62-43(68)15-16-44(62)69/h3,5-6,9-10,15-16,20-21,34-35,37,76H,4,7-8,11-14,17-19,22-26H2,1-2H3,(H,55,65)(H,56,72)(H,57,73)(H,58,67)(H,59,64)(H,60,66)(H,70,71)/t34-,35-,37-,53-/m0/s1
• InChIKey: VQQNUMNASQMTNA-PTAFGLOSSA-N
• XLogP: 0.15
• TPSA: 330.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.08
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 167089529) is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O.

What is the InChIKey of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is VQQNUMNASQMTNA-PTAFGLOSSA-N. The full InChI is InChI=1S/C53H56FN9O14/c1-27-29-12-13-34(47-30-25-63-38(48(30)61-36(46(29)47)21-33(27)54)20-32-31(51(63)74)26-77-52(75)53(32,2)76)58-42(67)24-57-50(73)37(19-28-9-5-3-6-10-28)60-41(66)23-55-40(65)22-56-49(72)35(14-17-45(70)71)59-39(64)11-7-4-8-18-62-43(68)15-16-44(62)69/h3,5-6,9-10,15-16,20-21,34-35,37,76H,4,7-8,11-14,17-19,22-26H2,1-2H3,(H,55,65)(H,56,72)(H,57,73)(H,58,67)(H,59,64)(H,60,66)(H,70,71)/t34-,35-,37-,53-/m0/s1.

What are the key properties of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1062.08 g/mol, XLogP of 0.15, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[2-[[2-[[(2S)-1-[[2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167089529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).