(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

C59H81ClN8O15 — CID 167068542

About (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 167068542) has the molecular formula C59H81ClN8O15 and a molecular weight of 1177.79 g/mol. Its IUPAC name is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 167068542
• Molecular Formula: C59H81ClN8O15
• Molecular Weight: 1177.79 g/mol
• Exact Mass: 1176.55
• IUPAC Name: (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@]2(OC)C[C@@]23C[C@H](OC(=O)N3)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C59H81ClN8O15/c1-36-14-13-21-59(78-10)35-58(59)33-46(81-56(76)64-58)37(2)53-57(4,83-53)47(32-50(71)67(8)44-29-39(28-36)30-45(77-9)52(44)60)82-55(75)38(3)66(7)49(70)20-24-79-26-27-80-25-22-62-54(74)42(17-18-51(72)73)63-48(69)19-23-68-41(34-65(6)61-5)31-40-15-11-12-16-43(40)68/h11-16,21,29-31,37-38,42,46-47,53,61H,17-20,22-28,32-35H2,1-10H3,(H,62,74)(H,63,69)(H,64,76)(H,72,73)/b21-13+,36-14+/t37-,38+,42+,46+,47+,53?,57+,58+,59-/m1/s1
• InChIKey: VOSWRSOPXFQFON-RZNXUCRNSA-N
• XLogP: 4.84
• TPSA: 270.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.79
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 167068542) is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@]2(OC)C[C@@]23C[C@H](OC(=O)N3)[C@@H](C)C2O[C@]21C.

What is the InChIKey of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The InChIKey is VOSWRSOPXFQFON-RZNXUCRNSA-N. The full InChI is InChI=1S/C59H81ClN8O15/c1-36-14-13-21-59(78-10)35-58(59)33-46(81-56(76)64-58)37(2)53-57(4,83-53)47(32-50(71)67(8)44-29-39(28-36)30-45(77-9)52(44)60)82-55(75)38(3)66(7)49(70)20-24-79-26-27-80-25-22-62-54(74)42(17-18-51(72)73)63-48(69)19-23-68-41(34-65(6)61-5)31-40-15-11-12-16-43(40)68/h11-16,21,29-31,37-38,42,46-47,53,61H,17-20,22-28,32-35H2,1-10H3,(H,62,74)(H,63,69)(H,64,76)(H,72,73)/b21-13+,36-14+/t37-,38+,42+,46+,47+,53?,57+,58+,59-/m1/s1.

What are the key properties of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1177.79 g/mol, XLogP of 4.84, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,3S,4E,6E,17S,18S,21R,22S)-12-chloro-3,11-dimethoxy-7,14,18,21-tetramethyl-15,24-dioxo-19,23-dioxa-14,25-diazapentacyclo[20.3.1.19,13.01,3.018,20]heptacosa-4,6,9(27),10,12-pentaen-17-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 167068542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).