tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate

C76H98ClN9O17 — CID 163967504

About tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate

tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate (PubChem CID 163967504) has the molecular formula C76H98ClN9O17 and a molecular weight of 1445.12 g/mol. Its IUPAC name is tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate
• PubChem CID: 163967504
• Molecular Formula: C76H98ClN9O17
• Molecular Weight: 1445.12 g/mol
• Exact Mass: 1443.68
• IUPAC Name: tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate
• 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)CCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cccnc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2
• InChI: InChI=1S/C76H98ClN9O17/c1-46-20-18-26-61(96-13)76(95)43-60(100-72(93)81-76)48(3)68-75(8,103-68)62(42-65(89)84(11)59-40-50(38-46)39-47(2)67(59)77)101-71(92)49(4)83(10)64(88)30-34-97-36-37-98-35-32-79-70(91)58(27-28-66(90)102-74(5,6)7)80-63(87)29-33-86-52(41-51-21-19-31-78-69(51)86)44-82(9)85(12)73(94)99-45-57-55-24-16-14-22-53(55)54-23-15-17-25-56(54)57/h14-26,31,39-41,48-49,57-58,60-62,68,95H,27-30,32-38,42-45H2,1-13H3,(H,79,91)(H,80,87)(H,81,93)/b26-18-,46-20-/t48-,49+,58+,60+,61-,62+,68?,75+,76-/m1/s1
• InChIKey: LQNCNXIAXJDADN-LWZKHLLMSA-N
• XLogP: 8.63
• TPSA: 300.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.12
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate (CID 163967504) is tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate 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)CCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cccnc32)[C@]2(C)OC2[C@H](C)[C@@H]2C[C@]1(O)NC(=O)O2.

What is the InChIKey of tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate?

The InChIKey is LQNCNXIAXJDADN-LWZKHLLMSA-N. The full InChI is InChI=1S/C76H98ClN9O17/c1-46-20-18-26-61(96-13)76(95)43-60(100-72(93)81-76)48(3)68-75(8,103-68)62(42-65(89)84(11)59-40-50(38-46)39-47(2)67(59)77)101-71(92)49(4)83(10)64(88)30-34-97-36-37-98-35-32-79-70(91)58(27-28-66(90)102-74(5,6)7)80-63(87)29-33-86-52(41-51-21-19-31-78-69(51)86)44-82(9)85(12)73(94)99-45-57-55-24-16-14-22-53(55)54-23-15-17-25-56(54)57/h14-26,31,39-41,48-49,57-58,60-62,68,95H,27-30,32-38,42-45H2,1-13H3,(H,79,91)(H,80,87)(H,81,93)/b26-18-,46-20-/t48-,49+,58+,60+,61-,62+,68?,75+,76-/m1/s1.

What are the key properties of tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate?

tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate has a molecular weight of 1445.12 g/mol, XLogP of 8.63, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[2-[2-[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]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]-5-oxopentanoate is sourced from PubChem (CID 163967504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).