benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C62H92N8O16 — CID 135756325

About benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 135756325) has the molecular formula C62H92N8O16 and a molecular weight of 1205.46 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 135756325
• Molecular Formula: C62H92N8O16
• Molecular Weight: 1205.46 g/mol
• Exact Mass: 1204.66
• IUPAC Name: benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)[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@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C62H92N8O16/c1-14-37(8)51-48(71)32-50(73)86-54(36(6)7)53(74)38(9)55(75)64-44(29-34(2)3)59(79)70-28-18-21-45(70)60(80)69(12)47(31-40-22-24-42(83-13)25-23-40)61(81)85-39(10)52(57(77)66-51)67-56(76)46(30-35(4)5)68(11)58(78)43(26-27-49(63)72)65-62(82)84-33-41-19-16-15-17-20-41/h15-17,19-20,22-25,34-39,43-48,51-52,54,71H,14,18,21,26-33H2,1-13H3,(H2,63,72)(H,64,75)(H,65,82)(H,66,77)(H,67,76)/t37-,38-,39-,43-,44+,45-,46+,47-,48+,51+,52-,54+/m0/s1
• InChIKey: OPYOKPJTVISJCP-OSPHIWCLSA-N
• XLogP: 3.51
• TPSA: 328.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.46
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 135756325) is benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)[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@@H](C)C(=O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OPYOKPJTVISJCP-OSPHIWCLSA-N. The full InChI is InChI=1S/C62H92N8O16/c1-14-37(8)51-48(71)32-50(73)86-54(36(6)7)53(74)38(9)55(75)64-44(29-34(2)3)59(79)70-28-18-21-45(70)60(80)69(12)47(31-40-22-24-42(83-13)25-23-40)61(81)85-39(10)52(57(77)66-51)67-56(76)46(30-35(4)5)68(11)58(78)43(26-27-49(63)72)65-62(82)84-33-41-19-16-15-17-20-41/h15-17,19-20,22-25,34-39,43-48,51-52,54,71H,14,18,21,26-33H2,1-13H3,(H2,63,72)(H,64,75)(H,65,82)(H,66,77)(H,67,76)/t37-,38-,39-,43-,44+,45-,46+,47-,48+,51+,52-,54+/m0/s1.

What are the key properties of benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 1205.46 g/mol, XLogP of 3.51, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-amino-1-[[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-13-[(2S)-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]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 135756325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).