(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

C45H76N6O9 — CID 157192217

About (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 157192217) has the molecular formula C45H76N6O9 and a molecular weight of 845.14 g/mol. Its IUPAC name is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 157192217
• Molecular Formula: C45H76N6O9
• Molecular Weight: 845.14 g/mol
• Exact Mass: 844.57
• IUPAC Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• 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)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C[C@H](C)NC(=O)CN)C(C)C
• InChI: InChI=1S/C45H76N6O9/c1-13-29(6)41(50(10)44(56)39(27(2)3)48-43(55)40(28(4)5)49(9)26-30(7)47-37(53)25-46)36(59-11)24-38(54)51-21-17-20-34(51)42(60-12)31(8)35(52)23-33(45(57)58)22-32-18-15-14-16-19-32/h14-16,18-19,27-31,33-34,36,39-42H,13,17,20-26,46H2,1-12H3,(H,47,53)(H,48,55)(H,57,58)/t29-,30-,31-,33+,34-,36+,39-,40-,41-,42+/m0/s1
• InChIKey: APVGHXQZLPZHLW-PWSLUGMBSA-N
• XLogP: 3.37
• TPSA: 200.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.14
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (CID 157192217) is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid 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)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C[C@H](C)NC(=O)CN)C(C)C.

What is the InChIKey of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is APVGHXQZLPZHLW-PWSLUGMBSA-N. The full InChI is InChI=1S/C45H76N6O9/c1-13-29(6)41(50(10)44(56)39(27(2)3)48-43(55)40(28(4)5)49(9)26-30(7)47-37(53)25-46)36(59-11)24-38(54)51-21-17-20-34(51)42(60-12)31(8)35(52)23-33(45(57)58)22-32-18-15-14-16-19-32/h14-16,18-19,27-31,33-34,36,39-42H,13,17,20-26,46H2,1-12H3,(H,47,53)(H,48,55)(H,57,58)/t29-,30-,31-,33+,34-,36+,39-,40-,41-,42+/m0/s1.

What are the key properties of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 845.14 g/mol, XLogP of 3.37, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 157192217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).