methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate

C43H53ClN8O8 — CID 166684178

About methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate

methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate (PubChem CID 166684178) has the molecular formula C43H53ClN8O8 and a molecular weight of 845.40 g/mol. Its IUPAC name is methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
• PubChem CID: 166684178
• Molecular Formula: C43H53ClN8O8
• Molecular Weight: 845.40 g/mol
• Exact Mass: 844.37
• IUPAC Name: methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate
• SMILES: CCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)[C@H](CCC(=O)OC)NC(=O)CCl
• InChI: InChI=1S/C43H53ClN8O8/c1-3-4-23-52(42(58)35(49-37(53)25-44)20-21-39(55)60-2)27-38(54)50-36(24-30-26-47-33-14-9-8-13-32(30)33)41(57)51-34(15-10-22-46-43(45)59)40(56)48-31-18-16-29(17-19-31)28-11-6-5-7-12-28/h5-9,11-14,16-19,26,34-36,47H,3-4,10,15,20-25,27H2,1-2H3,(H,48,56)(H,49,53)(H,50,54)(H,51,57)(H3,45,46,59)/t34-,35-,36-/m0/s1
• InChIKey: FGLMNMGFJKKSEQ-KVBYWJEESA-N
• XLogP: 3.74
• TPSA: 233.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.40
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate?

The IUPAC name of methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate (CID 166684178) is methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate.

What is the SMILES notation for methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate?

The canonical SMILES for methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate is CCCCN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)[C@H](CCC(=O)OC)NC(=O)CCl.

What is the InChIKey of methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate?

The InChIKey is FGLMNMGFJKKSEQ-KVBYWJEESA-N. The full InChI is InChI=1S/C43H53ClN8O8/c1-3-4-23-52(42(58)35(49-37(53)25-44)20-21-39(55)60-2)27-38(54)50-36(24-30-26-47-33-14-9-8-13-32(30)33)41(57)51-34(15-10-22-46-43(45)59)40(56)48-31-18-16-29(17-19-31)28-11-6-5-7-12-28/h5-9,11-14,16-19,26,34-36,47H,3-4,10,15,20-25,27H2,1-2H3,(H,48,56)(H,49,53)(H,50,54)(H,51,57)(H3,45,46,59)/t34-,35-,36-/m0/s1.

What are the key properties of methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate?

methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate has a molecular weight of 845.40 g/mol, XLogP of 3.74, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[butyl-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-(4-phenylanilino)pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-[(2-chloroacetyl)amino]-5-oxopentanoate is sourced from PubChem (CID 166684178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).