(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

C73H93ClN8O17 — CID 164772196

About (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid

(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 164772196) has the molecular formula C73H93ClN8O17 and a molecular weight of 1390.04 g/mol. Its IUPAC name is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 164772196
• Molecular Formula: C73H93ClN8O17
• Molecular Weight: 1390.04 g/mol
• Exact Mass: 1388.63
• IUPAC Name: (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid
• SMILES: COc1cc2cc(c1Cl)N(C)CC[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C73H93ClN8O17/c1-45-18-17-25-62(93-10)73(91)42-60(97-70(89)77-73)46(2)67-72(4,99-67)61(28-32-78(5)58-39-48(38-45)40-59(92-9)66(58)74)98-69(88)47(3)80(7)64(84)30-34-94-36-37-95-35-31-75-68(87)56(26-27-65(85)86)76-63(83)29-33-82-50(41-49-19-11-16-24-57(49)82)43-79(6)81(8)71(90)96-44-55-53-22-14-12-20-51(53)52-21-13-15-23-54(52)55/h11-25,39-41,46-47,55-56,60-62,67,91H,26-38,42-44H2,1-10H3,(H,75,87)(H,76,83)(H,77,89)(H,85,86)/b25-17-,45-18-/t46-,47+,56+,60+,61+,62-,67?,72+,73?/m1/s1
• InChIKey: VITWBXABYVRMHU-KBQZSACXSA-N
• XLogP: 8.15
• TPSA: 291.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.04
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid (CID 164772196) is (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is COc1cc2cc(c1Cl)N(C)CC[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCOCCNC(=O)[C@H](CCC(=O)O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc31)[C@]1(C)OC1[C@H](C)[C@@H]1CC(O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

The InChIKey is VITWBXABYVRMHU-KBQZSACXSA-N. The full InChI is InChI=1S/C73H93ClN8O17/c1-45-18-17-25-62(93-10)73(91)42-60(97-70(89)77-73)46(2)67-72(4,99-67)61(28-32-78(5)58-39-48(38-45)40-59(92-9)66(58)74)98-69(88)47(3)80(7)64(84)30-34-94-36-37-95-35-31-75-68(87)56(26-27-65(85)86)76-63(83)29-33-82-50(41-49-19-11-16-24-57(49)82)43-79(6)81(8)71(90)96-44-55-53-22-14-12-20-51(53)52-21-13-15-23-54(52)55/h11-25,39-41,46-47,55-56,60-62,67,91H,26-38,42-44H2,1-10H3,(H,75,87)(H,76,83)(H,77,89)(H,85,86)/b25-17-,45-18-/t46-,47+,56+,60+,61+,62-,67?,72+,73?/m1/s1.

What are the key properties of (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1390.04 g/mol, XLogP of 8.15, 27 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[2-[2-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-23-oxo-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-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 164772196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).