2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid

C58H61FN10O15 — CID 178136503

About 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid

2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid (PubChem CID 178136503) has the molecular formula C58H61FN10O15 and a molecular weight of 1157.18 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid
• PubChem CID: 178136503
• Molecular Formula: C58H61FN10O15
• Molecular Weight: 1157.18 g/mol
• Exact Mass: 1156.43
• IUPAC Name: 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid
• SMILES: CC[C@]1(O)c2cc3n(c(=O)c2CO[C@@H]1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)[C@H](Cc1ccccc1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CNCC(=O)O)N1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C58H61FN10O15/c1-3-58(82)36-20-41-52-34(27-68(41)56(80)35(36)28-83-57(58)81)51-38(15-14-33-30(2)37(59)21-39(66-52)50(33)51)67-55(79)43(19-32-12-8-5-9-13-32)84-29-64-45(71)24-62-53(77)40(18-31-10-6-4-7-11-31)65-46(72)25-61-44(70)23-63-54(78)42(22-60-26-49(75)76)69-47(73)16-17-48(69)74/h4-13,16-17,20-21,38,40,42-43,57,60,81-82H,3,14-15,18-19,22-29H2,1-2H3,(H,61,70)(H,62,77)(H,63,78)(H,64,71)(H,65,72)(H,67,79)(H,75,76)/t38-,40-,42-,43-,57-,58-/m0/s1
• InChIKey: XESGSBUSIUCFBL-ZXRZUSHMSA-N
• XLogP: -0.83
• TPSA: 355.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.18
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid (CID 178136503) is 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid is CC[C@]1(O)c2cc3n(c(=O)c2CO[C@@H]1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)[C@H](Cc1ccccc1)OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CNCC(=O)O)N1C(=O)C=CC1=O)CC3.

What is the InChIKey of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?

The InChIKey is XESGSBUSIUCFBL-ZXRZUSHMSA-N. The full InChI is InChI=1S/C58H61FN10O15/c1-3-58(82)36-20-41-52-34(27-68(41)56(80)35(36)28-83-57(58)81)51-38(15-14-33-30(2)37(59)21-39(66-52)50(33)51)67-55(79)43(19-32-12-8-5-9-13-32)84-29-64-45(71)24-62-53(77)40(18-31-10-6-4-7-11-31)65-46(72)25-61-44(70)23-63-54(78)42(22-60-26-49(75)76)69-47(73)16-17-48(69)74/h4-13,16-17,20-21,38,40,42-43,57,60,81-82H,3,14-15,18-19,22-29H2,1-2H3,(H,61,70)(H,62,77)(H,63,78)(H,64,71)(H,65,72)(H,67,79)(H,75,76)/t38-,40-,42-,43-,57-,58-/m0/s1.

What are the key properties of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?

2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid has a molecular weight of 1157.18 g/mol, XLogP of -0.83, 24 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(9S,10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-1-oxo-3-phenylpropan-2-yl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 178136503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).