(4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

C72H100ClN11O18 — CID 118121207

IUPAC(4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
SMILESCNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=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@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]12C)c1ccccc1
InChIInChI=1S/C72H100ClN11O18/c1-44-19-18-25-57(97-10)72(95)42-56(100-70(94)80-72)45(2)65-71(4,102-65)58(41-61(87)83(8)54-38-47(37-44)39-55(96-9)63(54)73)101-69(93)46(3)82(7)68(92)52(23-16-17-30-74)78-67(91)64(48-20-12-11-13-21-48)79-60(86)29-33-98-35-36-99-34-31-76-66(90)51(26-27-62(88)89)77-59(85)28-32-84-50(43-81(6)75-5)40-49-22-14-15-24-53(49)84/h11-15,18-22,24-25,38-40,45-46,51-52,56-58,64-65,75,95H,16-17,23,26-37,41-43,74H2,1-10H3,(H,76,90)(H,77,85)(H,78,91)(H,79,86)(H,80,94)(H,88,89)/b25-18+,44-19+/t45-,46+,51+,52+,56+,57-,58+,64+,65+,71-,72+/m1/s1
InChIKeyBGSGOAMCJMXFCS-CKDMFLBZSA-N
MW1443.10 g/mol
LogP4.49
Rot. Bonds34

About (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 118121207) has the molecular formula C72H100ClN11O18 and a molecular weight of 1443.10 g/mol. Its IUPAC name is (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-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-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
PubChem CID118121207
Molecular FormulaC72H100ClN11O18
Molecular Weight1443.10 g/mol
Exact Mass1441.69
IUPAC Name(4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
SMILESCNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=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@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]12C)c1ccccc1
InChIInChI=1S/C72H100ClN11O18/c1-44-19-18-25-57(97-10)72(95)42-56(100-70(94)80-72)45(2)65-71(4,102-65)58(41-61(87)83(8)54-38-47(37-44)39-55(96-9)63(54)73)101-69(93)46(3)82(7)68(92)52(23-16-17-30-74)78-67(91)64(48-20-12-11-13-21-48)79-60(86)29-33-98-35-36-99-34-31-76-66(90)51(26-27-62(88)89)77-59(85)28-32-84-50(43-81(6)75-5)40-49-22-14-15-24-53(49)84/h11-15,18-22,24-25,38-40,45-46,51-52,56-58,64-65,75,95H,16-17,23,26-37,41-43,74H2,1-10H3,(H,76,90)(H,77,85)(H,78,91)(H,79,86)(H,80,94)(H,88,89)/b25-18+,44-19+/t45-,46+,51+,52+,56+,57-,58+,64+,65+,71-,72+/m1/s1
InChIKeyBGSGOAMCJMXFCS-CKDMFLBZSA-N
XLogP4.49
TPSA374.85 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.10
LogP ≤ 54.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

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'}

Analyze (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-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-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 118121207) is (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-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-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-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-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-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@H](C(=O)N[C@@H](CCCCN)C(=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@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]12C)c1ccccc1.
What is the InChIKey of (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?
The InChIKey is BGSGOAMCJMXFCS-CKDMFLBZSA-N. The full InChI is InChI=1S/C72H100ClN11O18/c1-44-19-18-25-57(97-10)72(95)42-56(100-70(94)80-72)45(2)65-71(4,102-65)58(41-61(87)83(8)54-38-47(37-44)39-55(96-9)63(54)73)101-69(93)46(3)82(7)68(92)52(23-16-17-30-74)78-67(91)64(48-20-12-11-13-21-48)79-60(86)29-33-98-35-36-99-34-31-76-66(90)51(26-27-62(88)89)77-59(85)28-32-84-50(43-81(6)75-5)40-49-22-14-15-24-53(49)84/h11-15,18-22,24-25,38-40,45-46,51-52,56-58,64-65,75,95H,16-17,23,26-37,41-43,74H2,1-10H3,(H,76,90)(H,77,85)(H,78,91)(H,79,86)(H,80,94)(H,88,89)/b25-18+,44-19+/t45-,46+,51+,52+,56+,57-,58+,64+,65+,71-,72+/m1/s1.
What are the key properties of (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?
(4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1443.10 g/mol, XLogP of 4.49, 34 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[2-[3-[[(1S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-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]-1-oxohexan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118121207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).