methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C44H76N6O9 — CID 126596076

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 126596076) has the molecular formula C44H76N6O9 and a molecular weight of 833.12 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 126596076
• Molecular Formula: C44H76N6O9
• Molecular Weight: 833.12 g/mol
• Exact Mass: 832.57
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCN)C(C)C
• InChI: InChI=1S/C44H76N6O9/c1-13-30(6)39(49(9)43(54)37(28(2)3)47-42(53)38(29(4)5)48(8)23-25-59-24-21-45)35(56-10)27-36(51)50-22-17-20-34(50)40(57-11)31(7)41(52)46-33(44(55)58-12)26-32-18-15-14-16-19-32/h14-16,18-19,28-31,33-35,37-40H,13,17,20-27,45H2,1-12H3,(H,46,52)(H,47,53)/t30-,31+,33-,34-,35+,37-,38?,39?,40+/m0/s1
• InChIKey: LUILOBOFKWXYEA-VSVLGUSVSA-N
• XLogP: 2.88
• TPSA: 182.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 126596076) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)CCOCCN)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LUILOBOFKWXYEA-VSVLGUSVSA-N. The full InChI is InChI=1S/C44H76N6O9/c1-13-30(6)39(49(9)43(54)37(28(2)3)47-42(53)38(29(4)5)48(8)23-25-59-24-21-45)35(56-10)27-36(51)50-22-17-20-34(50)40(57-11)31(7)41(52)46-33(44(55)58-12)26-32-18-15-14-16-19-32/h14-16,18-19,28-31,33-35,37-40H,13,17,20-27,45H2,1-12H3,(H,46,52)(H,47,53)/t30-,31+,33-,34-,35+,37-,38?,39?,40+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 833.12 g/mol, XLogP of 2.88, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 126596076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).