tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate

C44H73N7O8 — CID 165002657

About tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate

tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate (PubChem CID 165002657) has the molecular formula C44H73N7O8 and a molecular weight of 828.11 g/mol. Its IUPAC name is tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
• PubChem CID: 165002657
• Molecular Formula: C44H73N7O8
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.55
• IUPAC Name: tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]
• InChI: InChI=1S/C44H73N7O8/c1-15-28(4)39(50(12)42(55)37(30(6)47-48-45)46-41(54)38(27(2)3)49(10)11)35(57-13)26-36(53)51-23-19-22-33(51)40(58-14)29(5)34(52)25-32(43(56)59-44(7,8)9)24-31-20-17-16-18-21-31/h16-18,20-21,27-30,32-33,35,37-40H,15,19,22-26H2,1-14H3,(H,46,54)/t28-,29-,30-,32+,33-,35+,37-,38-,39-,40+/m0/s1
• InChIKey: IMEZXATZGMEJEI-JKGAKFQOSA-N
• XLogP: 5.84
• TPSA: 183.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The IUPAC name of tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate (CID 165002657) is tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate.

What is the SMILES notation for tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The canonical SMILES for tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-].

What is the InChIKey of tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

The InChIKey is IMEZXATZGMEJEI-JKGAKFQOSA-N. The full InChI is InChI=1S/C44H73N7O8/c1-15-28(4)39(50(12)42(55)37(30(6)47-48-45)46-41(54)38(27(2)3)49(10)11)35(57-13)26-36(53)51-23-19-22-33(51)40(58-14)29(5)34(52)25-32(43(56)59-44(7,8)9)24-31-20-17-16-18-21-31/h16-18,20-21,27-30,32-33,35,37-40H,15,19,22-26H2,1-14H3,(H,46,54)/t28-,29-,30-,32+,33-,35+,37-,38-,39-,40+/m0/s1.

What are the key properties of tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate?

tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate has a molecular weight of 828.11 g/mol, XLogP of 5.84, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-3-azido-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]butanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate is sourced from PubChem (CID 165002657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).