(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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

C58H81ClN8O15 — CID 163924189

About (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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 163924189) has the molecular formula C58H81ClN8O15 and a molecular weight of 1165.78 g/mol. Its IUPAC name is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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: 163924189
• Molecular Formula: C58H81ClN8O15
• Molecular Weight: 1165.78 g/mol
• Exact Mass: 1164.55
• IUPAC Name: (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@H]2C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]12C
• InChI: InChI=1S/C58H81ClN8O15/c1-35-14-13-17-45(76-9)42-32-46(80-57(75)63-42)36(2)54-58(4,82-54)48(33-51(70)66(8)44-29-38(28-35)30-47(77-10)53(44)59)81-56(74)37(3)65(7)50(69)21-24-78-26-27-79-25-22-61-55(73)41(18-19-52(71)72)62-49(68)20-23-67-40(34-64(6)60-5)31-39-15-11-12-16-43(39)67/h11-17,29-31,36-37,41-42,45-46,48,54,60H,18-28,32-34H2,1-10H3,(H,61,73)(H,62,68)(H,63,75)(H,71,72)/b17-13+,35-14+/t36-,37+,41+,42-,45-,46+,48?,54?,58+/m1/s1
• InChIKey: RDAQWAPGZZLUCD-UXZRWWOPSA-N
• XLogP: 4.69
• TPSA: 270.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1165.78
LogP ≤ 5	4.69
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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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 163924189) is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@H]2C[C@H](OC(=O)N2)[C@@H](C)C2O[C@@]12C.

What is the InChIKey of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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 RDAQWAPGZZLUCD-UXZRWWOPSA-N. The full InChI is InChI=1S/C58H81ClN8O15/c1-35-14-13-17-45(76-9)42-32-46(80-57(75)63-42)36(2)54-58(4,82-54)48(33-51(70)66(8)44-29-38(28-35)30-47(77-10)53(44)59)81-56(74)37(3)65(7)50(69)21-24-78-26-27-79-25-22-61-55(73)41(18-19-52(71)72)62-49(68)20-23-67-40(34-64(6)60-5)31-39-15-11-12-16-43(39)67/h11-17,29-31,36-37,41-42,45-46,48,54,60H,18-28,32-34H2,1-10H3,(H,61,73)(H,62,68)(H,63,75)(H,71,72)/b17-13+,35-14+/t36-,37+,41+,42-,45-,46+,48?,54?,58+/m1/s1.

What are the key properties of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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 1165.78 g/mol, XLogP of 4.69, 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,2R,5S,16E,18E,20R,21R)-11-chloro-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-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 163924189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).