[6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid

C36H45N5O4S — CID 173236641

About [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid

[6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid (PubChem CID 173236641) has the molecular formula C36H45N5O4S and a molecular weight of 643.85 g/mol. Its IUPAC name is [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid
• PubChem CID: 173236641
• Molecular Formula: C36H45N5O4S
• Molecular Weight: 643.85 g/mol
• Exact Mass: 643.32
• IUPAC Name: [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid
• SMILES: CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)(C)NC(=O)O)[C@@H](CNC(=S)NC1CC1)Cc1ccccc1
• InChI: InChI=1S/C36H45N5O4S/c1-36(2,39-35(44)45)20-10-15-32(42)41(4)31(23-26-16-17-27-13-8-9-14-28(27)21-26)33(43)40(3)30(22-25-11-6-5-7-12-25)24-37-34(46)38-29-18-19-29/h5-17,21,29-31,39H,18-20,22-24H2,1-4H3,(H,44,45)(H2,37,38,46)/t30-,31-/m1/s1
• InChIKey: QQHFZDPQFSHRJT-FIRIVFDPSA-N
• XLogP: 4.90
• TPSA: 114.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.85
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The IUPAC name of [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid (CID 173236641) is [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid.

What is the SMILES notation for [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The canonical SMILES for [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid is CN(C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)C=CCC(C)(C)NC(=O)O)[C@@H](CNC(=S)NC1CC1)Cc1ccccc1.

What is the InChIKey of [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

The InChIKey is QQHFZDPQFSHRJT-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H45N5O4S/c1-36(2,39-35(44)45)20-10-15-32(42)41(4)31(23-26-16-17-27-13-8-9-14-28(27)21-26)33(43)40(3)30(22-25-11-6-5-7-12-25)24-37-34(46)38-29-18-19-29/h5-17,21,29-31,39H,18-20,22-24H2,1-4H3,(H,44,45)(H2,37,38,46)/t30-,31-/m1/s1.

What are the key properties of [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid?

[6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid has a molecular weight of 643.85 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2R)-1-[[(2R)-1-(cyclopropylcarbamothioylamino)-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid is sourced from PubChem (CID 173236641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).