(4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid

C43H67N11O16S — CID 118233761

About (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid (PubChem CID 118233761) has the molecular formula C43H67N11O16S and a molecular weight of 1026.14 g/mol. Its IUPAC name is (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
• PubChem CID: 118233761
• Molecular Formula: C43H67N11O16S
• Molecular Weight: 1026.14 g/mol
• Exact Mass: 1025.45
• IUPAC Name: (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid
• SMILES: CCN(CC)C(=O)ONCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C43H67N11O16S/c1-4-54(5-2)43(69)70-46-20-18-33(56)48-27(15-17-34(57)58)38(63)53-31(23-71)41(66)47-24(3)36(61)49-26(13-9-10-19-44)37(62)50-28(14-16-32(45)55)39(64)51-29(22-35(59)60)40(65)52-30(42(67)68)21-25-11-7-6-8-12-25/h6-8,11-12,24,26-31,46,71H,4-5,9-10,13-23,44H2,1-3H3,(H2,45,55)(H,47,66)(H,48,56)(H,49,61)(H,50,62)(H,51,64)(H,52,65)(H,53,63)(H,57,58)(H,59,60)(H,67,68)/t24?,26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: JHWBYTRTPWPNFF-LCBUMPGHSA-N
• XLogP: -3.24
• TPSA: 426.28 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.14
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid (CID 118233761) is (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid is CCN(CC)C(=O)ONCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NC(C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?

The InChIKey is JHWBYTRTPWPNFF-LCBUMPGHSA-N. The full InChI is InChI=1S/C43H67N11O16S/c1-4-54(5-2)43(69)70-46-20-18-33(56)48-27(15-17-34(57)58)38(63)53-31(23-71)41(66)47-24(3)36(61)49-26(13-9-10-19-44)37(62)50-28(14-16-32(45)55)39(64)51-29(22-35(59)60)40(65)52-30(42(67)68)21-25-11-7-6-8-12-25/h6-8,11-12,24,26-31,46,71H,4-5,9-10,13-23,44H2,1-3H3,(H2,45,55)(H,47,66)(H,48,56)(H,49,61)(H,50,62)(H,51,64)(H,52,65)(H,53,63)(H,57,58)(H,59,60)(H,67,68)/t24?,26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid has a molecular weight of 1026.14 g/mol, XLogP of -3.24, 35 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-1-[[1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[3-(diethylcarbamoyloxyamino)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118233761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).