tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate

C76H96ClN7O16 — CID 161046692

About tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate

tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate (PubChem CID 161046692) has the molecular formula C76H96ClN7O16 and a molecular weight of 1399.09 g/mol. Its IUPAC name is tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate
• PubChem CID: 161046692
• Molecular Formula: C76H96ClN7O16
• Molecular Weight: 1399.09 g/mol
• Exact Mass: 1397.66
• IUPAC Name: tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate
• SMILES: CO[C@@H]1/C=C\C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2
• InChI: InChI=1S/C76H96ClN7O16/c1-46-22-20-30-63(94-13)76(93)43-62(97-72(91)79-76)48(3)70-75(8,100-70)64(42-67(88)82(11)60-40-50(38-46)39-47(2)69(60)77)98-71(90)49(4)81(10)66(87)34-37-95-36-21-29-61(85)58(31-32-68(89)99-74(5,6)7)78-65(86)33-35-84-52(41-51-23-14-19-28-59(51)84)44-80(9)83(12)73(92)96-45-57-55-26-17-15-24-53(55)54-25-16-18-27-56(54)57/h14-20,22-28,30,39-41,48-49,57-58,62-64,70,93H,21,29,31-38,42-45H2,1-13H3,(H,78,86)(H,79,91)/b30-20-,46-22-/t48-,49+,58+,62+,63-,64+,70?,75+,76-/m1/s1
• InChIKey: YQHQVFBXPGHTRP-RPSMAOLNSA-N
• XLogP: 10.45
• TPSA: 266.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.09
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate?

The IUPAC name of tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate (CID 161046692) is tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate.

What is the SMILES notation for tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate?

The canonical SMILES for tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate is CO[C@@H]1/C=C\C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCOCCCC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3ccccc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2.

What is the InChIKey of tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate?

The InChIKey is YQHQVFBXPGHTRP-RPSMAOLNSA-N. The full InChI is InChI=1S/C76H96ClN7O16/c1-46-22-20-30-63(94-13)76(93)43-62(97-72(91)79-76)48(3)70-75(8,100-70)64(42-67(88)82(11)60-40-50(38-46)39-47(2)69(60)77)98-71(90)49(4)81(10)66(87)34-37-95-36-21-29-61(85)58(31-32-68(89)99-74(5,6)7)78-65(86)33-35-84-52(41-51-23-14-19-28-59(51)84)44-80(9)83(12)73(92)96-45-57-55-26-17-15-24-53(55)54-25-16-18-27-56(54)57/h14-20,22-28,30,39-41,48-49,57-58,62-64,70,93H,21,29,31-38,42-45H2,1-13H3,(H,78,86)(H,79,91)/b30-20-,46-22-/t48-,49+,58+,62+,63-,64+,70?,75+,76-/m1/s1.

What are the key properties of tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate?

tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate has a molecular weight of 1399.09 g/mol, XLogP of 10.45, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-8-[3-[[(2S)-1-[[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoate is sourced from PubChem (CID 161046692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).