methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

C33H60N4O8 — CID 73350086

IUPACmethyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)[C@@H](C)O
InChIInChI=1S/C33H60N4O8/c1-12-13-14-21(6)16-22(7)30(41)35(9)25(15-19(2)3)29(40)34-27(23(8)38)31(42)36(10)28(20(4)5)32(43)37-18-24(39)17-26(37)33(44)45-11/h19-28,38-39H,12-18H2,1-11H3,(H,34,40)/t21?,22?,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyUBZUDJGOPWSFGS-ZRPZZQRYSA-N
MW640.86 g/mol
LogP2.20
Rot. Bonds17

About methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 73350086) has the molecular formula C33H60N4O8 and a molecular weight of 640.86 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID73350086
Molecular FormulaC33H60N4O8
Molecular Weight640.86 g/mol
Exact Mass640.44
IUPAC Namemethyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)[C@@H](C)O
InChIInChI=1S/C33H60N4O8/c1-12-13-14-21(6)16-22(7)30(41)35(9)25(15-19(2)3)29(40)34-27(23(8)38)31(42)36(10)28(20(4)5)32(43)37-18-24(39)17-26(37)33(44)45-11/h19-28,38-39H,12-18H2,1-11H3,(H,34,40)/t21?,22?,23-,24+,25+,26+,27+,28+/m1/s1
InChIKeyUBZUDJGOPWSFGS-ZRPZZQRYSA-N
XLogP2.20
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.86
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 73350086) is methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)OC)C(C)C)[C@@H](C)O.
What is the InChIKey of methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UBZUDJGOPWSFGS-ZRPZZQRYSA-N. The full InChI is InChI=1S/C33H60N4O8/c1-12-13-14-21(6)16-22(7)30(41)35(9)25(15-19(2)3)29(40)34-27(23(8)38)31(42)36(10)28(20(4)5)32(43)37-18-24(39)17-26(37)33(44)45-11/h19-28,38-39H,12-18H2,1-11H3,(H,34,40)/t21?,22?,23-,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 640.86 g/mol, XLogP of 2.20, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 73350086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).