methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate

C38H44N6O4 — CID 139774810

IUPACmethyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate
SMILES[2H]C(C(=O)N1CCC[C@H]1C(=O)OC)N(Cc1cccc2ccccc12)C[C@@H](NC(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC
InChIInChI=1S/C38H44N6O4/c1-4-27(2)34(41-36(45)19-32-21-40-26-43(32)22-29-16-14-28(20-39)15-17-29)24-42(23-31-11-7-10-30-9-5-6-12-33(30)31)25-37(46)44-18-8-13-35(44)38(47)48-3/h5-7,9-12,14-17,21,26-27,34-35H,4,8,13,18-19,22-25H2,1-3H3,(H,41,45)/t27-,34+,35-/m0/s1/i25D/t25?,27-,34+,35-
InChIKeyWDBHLCLAOCYQSZ-KWNJHVFQSA-N
MW649.81 g/mol
LogP4.70
Rot. Bonds14

About methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate (PubChem CID 139774810) has the molecular formula C38H44N6O4 and a molecular weight of 649.81 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate
PubChem CID139774810
Molecular FormulaC38H44N6O4
Molecular Weight649.81 g/mol
Exact Mass649.35
IUPAC Namemethyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate
SMILES[2H]C(C(=O)N1CCC[C@H]1C(=O)OC)N(Cc1cccc2ccccc12)C[C@@H](NC(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC
InChIInChI=1S/C38H44N6O4/c1-4-27(2)34(41-36(45)19-32-21-40-26-43(32)22-29-16-14-28(20-39)15-17-29)24-42(23-31-11-7-10-30-9-5-6-12-33(30)31)25-37(46)44-18-8-13-35(44)38(47)48-3/h5-7,9-12,14-17,21,26-27,34-35H,4,8,13,18-19,22-25H2,1-3H3,(H,41,45)/t27-,34+,35-/m0/s1/i25D/t25?,27-,34+,35-
InChIKeyWDBHLCLAOCYQSZ-KWNJHVFQSA-N
XLogP4.70
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate (CID 139774810) is methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate is [2H]C(C(=O)N1CCC[C@H]1C(=O)OC)N(Cc1cccc2ccccc12)C[C@@H](NC(=O)Cc1cncn1Cc1ccc(C#N)cc1)[C@@H](C)CC.
What is the InChIKey of methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate?
The InChIKey is WDBHLCLAOCYQSZ-KWNJHVFQSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-4-27(2)34(41-36(45)19-32-21-40-26-43(32)22-29-16-14-28(20-39)15-17-29)24-42(23-31-11-7-10-30-9-5-6-12-33(30)31)25-37(46)44-18-8-13-35(44)38(47)48-3/h5-7,9-12,14-17,21,26-27,34-35H,4,8,13,18-19,22-25H2,1-3H3,(H,41,45)/t27-,34+,35-/m0/s1/i25D/t25?,27-,34+,35-.
What are the key properties of methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate has a molecular weight of 649.81 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139774810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).