methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

C29H40N4O6 — CID 54100153

IUPACmethyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](COC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C29H40N4O6/c1-5-19(2)24(32-28(36)23-13-14-26(34)30-23)16-33(17-27(35)31-25(18-38-3)29(37)39-4)15-21-11-8-10-20-9-6-7-12-22(20)21/h6-12,19,23-25H,5,13-18H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t19-,23-,24+,25-/m0/s1
InChIKeyMZZHWTIZLHHKSB-IODBPXAYSA-N
MW540.66 g/mol
LogP1.76
Rot. Bonds14

About methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (PubChem CID 54100153) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
PubChem CID54100153
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Namemethyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](COC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C29H40N4O6/c1-5-19(2)24(32-28(36)23-13-14-26(34)30-23)16-33(17-27(35)31-25(18-38-3)29(37)39-4)15-21-11-8-10-20-9-6-7-12-22(20)21/h6-12,19,23-25H,5,13-18H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t19-,23-,24+,25-/m0/s1
InChIKeyMZZHWTIZLHHKSB-IODBPXAYSA-N
XLogP1.76
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (CID 54100153) is methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](COC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
The InChIKey is MZZHWTIZLHHKSB-IODBPXAYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-5-19(2)24(32-28(36)23-13-14-26(34)30-23)16-33(17-27(35)31-25(18-38-3)29(37)39-4)15-21-11-8-10-20-9-6-7-12-22(20)21/h6-12,19,23-25H,5,13-18H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t19-,23-,24+,25-/m0/s1.
What are the key properties of methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate?
methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate has a molecular weight of 540.66 g/mol, XLogP of 1.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methoxy-2-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 54100153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).