[(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate

C62H94N8O17 — CID 15978452

About [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate

[(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 15978452) has the molecular formula C62H94N8O17 and a molecular weight of 1223.47 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate
• PubChem CID: 15978452
• Molecular Formula: C62H94N8O17
• Molecular Weight: 1223.47 g/mol
• Exact Mass: 1222.67
• IUPAC Name: [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate
• SMILES: CCC(C)C1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)OC(=O)C2CCC(=O)N2)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)CC1O
• InChI: InChI=1S/C62H94N8O17/c1-15-35(8)50-47(71)31-49(73)87-53(34(6)7)52(74)36(9)54(75)64-42(28-32(2)3)58(79)70-27-17-19-44(70)60(81)68(13)46(30-39-20-22-40(84-14)23-21-39)62(83)85-37(10)51(56(77)65-50)66-55(76)45(29-33(4)5)67(12)59(80)43-18-16-26-69(43)57(78)38(11)86-61(82)41-24-25-48(72)63-41/h20-23,32-38,41-47,50-51,53,71H,15-19,24-31H2,1-14H3,(H,63,72)(H,64,75)(H,65,77)(H,66,76)/t35?,36?,37-,38-,41?,42+,43+,44+,45+,46+,47?,50?,51-,53?/m1/s1
• InChIKey: IKIHKCATMPQUHW-ALSQTWHUSA-N
• XLogP: 2.15
• TPSA: 323.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.47
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate?

The IUPAC name of [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate (CID 15978452) is [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate is CCC(C)C1NC(=O)[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C)OC(=O)C2CCC(=O)N2)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)CC1O.

What is the InChIKey of [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate?

The InChIKey is IKIHKCATMPQUHW-ALSQTWHUSA-N. The full InChI is InChI=1S/C62H94N8O17/c1-15-35(8)50-47(71)31-49(73)87-53(34(6)7)52(74)36(9)54(75)64-42(28-32(2)3)58(79)70-27-17-19-44(70)60(81)68(13)46(30-39-20-22-40(84-14)23-21-39)62(83)85-37(10)51(56(77)65-50)66-55(76)45(29-33(4)5)67(12)59(80)43-18-16-26-69(43)57(78)38(11)86-61(82)41-24-25-48(72)63-41/h20-23,32-38,41-47,50-51,53,71H,15-19,24-31H2,1-14H3,(H,63,72)(H,64,75)(H,65,77)(H,66,76)/t35?,36?,37-,38-,41?,42+,43+,44+,45+,46+,47?,50?,51-,53?/m1/s1.

What are the key properties of [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate?

[(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 1223.47 g/mol, XLogP of 2.15, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-[[(2S)-1-[[(3S,16R,17R,20S,23S)-13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 15978452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).