methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate

C46H79N5O10 — CID 25111596

IUPACmethyl (2S)-1-[(2S,3S)-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-methylpentanoyl]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@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC
InChIInChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)/t31-,32-,33?,34-,36-,37-,38-,39-,40-/m0/s1
InChIKeyXKUKFJXRMIGFKU-QHUKCZFVSA-N
MW862.16 g/mol
LogP4.73
Rot. Bonds26

About methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 25111596) has the molecular formula C46H79N5O10 and a molecular weight of 862.16 g/mol. Its IUPAC name is methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID25111596
Molecular FormulaC46H79N5O10
Molecular Weight862.16 g/mol
Exact Mass861.58
IUPAC Namemethyl (2S)-1-[(2S,3S)-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-methylpentanoyl]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@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC
InChIInChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)/t31-,32-,33?,34-,36-,37-,38-,39-,40-/m0/s1
InChIKeyXKUKFJXRMIGFKU-QHUKCZFVSA-N
XLogP4.73
TPSA180.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.16
LogP ≤ 54.73
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,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate (CID 25111596) is methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]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@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)OC.
What is the InChIKey of methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XKUKFJXRMIGFKU-QHUKCZFVSA-N. The full InChI is InChI=1S/C46H79N5O10/c1-16-19-20-23-33(59-14)24-21-26-35(52)49(12)39(31(10)17-2)42(54)47-36(28(4)5)41(53)48-37(29(6)7)43(55)50(13)38(30(8)9)46(58)61-40(32(11)18-3)44(56)51-27-22-25-34(51)45(57)60-15/h1,28-34,36-40H,17-27H2,2-15H3,(H,47,54)(H,48,53)/t31-,32-,33?,34-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 862.16 g/mol, XLogP of 4.73, 26 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S,3S)-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-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25111596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).