[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate

C65H102N8O17 — CID 135665840

About [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate

[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate (PubChem CID 135665840) has the molecular formula C65H102N8O17 and a molecular weight of 1267.57 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate
• PubChem CID: 135665840
• Molecular Formula: C65H102N8O17
• Molecular Weight: 1267.57 g/mol
• Exact Mass: 1266.74
• IUPAC Name: [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)C(=O)[C@@H](N)C(C)C)[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/C65H102N8O17/c1-18-37(10)52-49(74)32-50(75)90-56(36(8)9)55(77)38(11)57(78)67-44(29-33(2)3)61(82)73-28-20-22-46(73)63(84)71(16)48(31-42-23-25-43(87-17)26-24-42)65(86)88-40(13)53(59(80)68-52)69-58(79)47(30-34(4)5)70(15)62(83)45-21-19-27-72(45)60(81)41(14)89-64(85)39(12)54(76)51(66)35(6)7/h23-26,33-41,44-49,51-53,56,74H,18-22,27-32,66H2,1-17H3,(H,67,78)(H,68,80)(H,69,79)/t37-,38-,39-,40+,41-,44-,45-,46-,47+,48-,49-,51-,52+,53+,56-/m0/s1
• InChIKey: SYDVIJJWLMKJKO-OQZNJAQLSA-N
• XLogP: 3.06
• TPSA: 337.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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 [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate?

The IUPAC name of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate (CID 135665840) is [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate.

What is the SMILES notation for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate?

The canonical SMILES for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate is CC[C@H](C)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)OC(=O)[C@@H](C)C(=O)[C@@H](N)C(C)C)[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 [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate?

The InChIKey is SYDVIJJWLMKJKO-OQZNJAQLSA-N. The full InChI is InChI=1S/C65H102N8O17/c1-18-37(10)52-49(74)32-50(75)90-56(36(8)9)55(77)38(11)57(78)67-44(29-33(2)3)61(82)73-28-20-22-46(73)63(84)71(16)48(31-42-23-25-43(87-17)26-24-42)65(86)88-40(13)53(59(80)68-52)69-58(79)47(30-34(4)5)70(15)62(83)45-21-19-27-72(45)60(81)41(14)89-64(85)39(12)54(76)51(66)35(6)7/h23-26,33-41,44-49,51-53,56,74H,18-22,27-32,66H2,1-17H3,(H,67,78)(H,68,80)(H,69,79)/t37-,38-,39-,40+,41-,44-,45-,46-,47+,48-,49-,51-,52+,53+,56-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate?

[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate has a molecular weight of 1267.57 g/mol, XLogP of 3.06, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16R,17R,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]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S,4S)-4-amino-2,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 135665840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).