(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C42H62N6O8 — CID 11308772

About (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11308772) has the molecular formula C42H62N6O8 and a molecular weight of 778.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 11308772
• Molecular Formula: C42H62N6O8
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.46
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C42H62N6O8/c1-3-29(2)38(41(54)45-32-25-23-31(24-26-32)39(44)52)48-37(51)22-18-13-11-9-7-5-4-6-8-10-12-17-21-36(50)46-33(28-35(43)49)40(53)47-34(42(55)56)27-30-19-15-14-16-20-30/h14-16,19-20,23-26,29,33-34,38H,3-13,17-18,21-22,27-28H2,1-2H3,(H2,43,49)(H2,44,52)(H,45,54)(H,46,50)(H,47,53)(H,48,51)(H,55,56)/t29-,33-,34-,38-/m0/s1
• InChIKey: RNSDAXOYFVYOLM-NLDJAVDOSA-N
• XLogP: 4.89
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 11308772) is (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)Nc1ccc(C(N)=O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RNSDAXOYFVYOLM-NLDJAVDOSA-N. The full InChI is InChI=1S/C42H62N6O8/c1-3-29(2)38(41(54)45-32-25-23-31(24-26-32)39(44)52)48-37(51)22-18-13-11-9-7-5-4-6-8-10-12-17-21-36(50)46-33(28-35(43)49)40(53)47-34(42(55)56)27-30-19-15-14-16-20-30/h14-16,19-20,23-26,29,33-34,38H,3-13,17-18,21-22,27-28H2,1-2H3,(H2,43,49)(H2,44,52)(H,45,54)(H,46,50)(H,47,53)(H,48,51)(H,55,56)/t29-,33-,34-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 778.99 g/mol, XLogP of 4.89, 29 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[16-[[(2S,3S)-1-(4-carbamoylanilino)-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11308772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).