methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate

C45H77N5O10 — CID 102411412

IUPACmethyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESC#CCCCC(CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)O[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC
InChIInChI=1S/C45H77N5O10/c1-16-18-19-22-32(58-14)23-20-25-34(51)48(12)38(31(11)17-2)41(53)46-35(27(3)4)40(52)47-36(28(5)6)42(54)49(13)37(29(7)8)45(57)60-39(30(9)10)43(55)50-26-21-24-33(50)44(56)59-15/h1,27-33,35-39H,17-26H2,2-15H3,(H,46,53)(H,47,52)/t31-,32?,33-,35-,36-,37-,38-,39-/m0/s1
InChIKeyNMOVUNPLGLJIRX-ZCPVWPFNSA-N
MW848.14 g/mol
LogP4.34
Rot. Bonds25

About methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 102411412) has the molecular formula C45H77N5O10 and a molecular weight of 848.14 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID102411412
Molecular FormulaC45H77N5O10
Molecular Weight848.14 g/mol
Exact Mass847.57
IUPAC Namemethyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate
SMILESC#CCCCC(CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)O[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC
InChIInChI=1S/C45H77N5O10/c1-16-18-19-22-32(58-14)23-20-25-34(51)48(12)38(31(11)17-2)41(53)46-35(27(3)4)40(52)47-36(28(5)6)42(54)49(13)37(29(7)8)45(57)60-39(30(9)10)43(55)50-26-21-24-33(50)44(56)59-15/h1,27-33,35-39H,17-26H2,2-15H3,(H,46,53)(H,47,52)/t31-,32?,33-,35-,36-,37-,38-,39-/m0/s1
InChIKeyNMOVUNPLGLJIRX-ZCPVWPFNSA-N
XLogP4.34
TPSA180.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.14
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate (CID 102411412) is methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate is C#CCCCC(CCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)O[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NMOVUNPLGLJIRX-ZCPVWPFNSA-N. The full InChI is InChI=1S/C45H77N5O10/c1-16-18-19-22-32(58-14)23-20-25-34(51)48(12)38(31(11)17-2)41(53)46-35(27(3)4)40(52)47-36(28(5)6)42(54)49(13)37(29(7)8)45(57)60-39(30(9)10)43(55)50-26-21-24-33(50)44(56)59-15/h1,27-33,35-39H,17-26H2,2-15H3,(H,46,53)(H,47,52)/t31-,32?,33-,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 848.14 g/mol, XLogP of 4.34, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102411412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).