2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid

C61H70FN9O15 — CID 157090050

About 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid

2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 157090050) has the molecular formula C61H70FN9O15 and a molecular weight of 1188.28 g/mol. Its IUPAC name is 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid
• PubChem CID: 157090050
• Molecular Formula: C61H70FN9O15
• Molecular Weight: 1188.28 g/mol
• Exact Mass: 1187.50
• IUPAC Name: 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid
• SMILES: 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)CN(CCNC(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)O)CC3
• InChI: InChI=1S/C61H70FN9O15/c1-3-61(85)41-28-46-58-39(31-71(46)59(83)40(41)34-86-60(61)84)57-43(17-16-38-35(2)42(62)29-45(68-58)56(38)57)66-50(76)14-10-23-63-49(75)20-18-47(73)44(27-36-11-6-4-7-12-36)67-51(77)19-15-37(72)30-65-52(78)32-69(33-55(81)82)26-24-64-48(74)13-8-5-9-25-70-53(79)21-22-54(70)80/h4,6-7,11-12,21-22,28-29,43-44,85H,3,5,8-10,13-20,23-27,30-34H2,1-2H3,(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H,67,77)(H,81,82)/t43-,44-,61-/m0/s1
• InChIKey: SUIZOQHBDJSSME-CYRWIZKPSA-N
• XLogP: 2.06
• TPSA: 338.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.28
LogP ≤ 5	2.06
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid (CID 157090050) is 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid is 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)CN(CCNC(=O)CCCCCN1C(=O)C=CC1=O)CC(=O)O)CC3.

What is the InChIKey of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid?

The InChIKey is SUIZOQHBDJSSME-CYRWIZKPSA-N. The full InChI is InChI=1S/C61H70FN9O15/c1-3-61(85)41-28-46-58-39(31-71(46)59(83)40(41)34-86-60(61)84)57-43(17-16-38-35(2)42(62)29-45(68-58)56(38)57)66-50(76)14-10-23-63-49(75)20-18-47(73)44(27-36-11-6-4-7-12-36)67-51(77)19-15-37(72)30-65-52(78)32-69(33-55(81)82)26-24-64-48(74)13-8-5-9-25-70-53(79)21-22-54(70)80/h4,6-7,11-12,21-22,28-29,43-44,85H,3,5,8-10,13-20,23-27,30-34H2,1-2H3,(H,63,75)(H,64,74)(H,65,78)(H,66,76)(H,67,77)(H,81,82)/t43-,44-,61-/m0/s1.

What are the key properties of 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid?

2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 1188.28 g/mol, XLogP of 2.06, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethyl-[2-[[5-[[(2S)-6-[[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]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 157090050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).