(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide

C49H63N9O10S — CID 10148340

About (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 10148340) has the molecular formula C49H63N9O10S and a molecular weight of 970.16 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 10148340
• Molecular Formula: C49H63N9O10S
• Molecular Weight: 970.16 g/mol
• Exact Mass: 969.44
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide
• SMILES: CSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C49H63N9O10S/c1-27(2)23-37(49(68)58-22-9-15-39(58)48(67)52-21-10-20-51-35-14-8-13-34-41(35)43(62)33-12-7-6-11-32(33)42(34)61)55-40(60)25-53-46(65)38(26-69-5)57-47(66)36(24-30-16-18-31(59)19-17-30)56-45(64)29(4)54-44(63)28(3)50/h6-8,11-14,16-19,27-29,36-39,51,59H,9-10,15,20-26,50H2,1-5H3,(H,52,67)(H,53,65)(H,54,63)(H,55,60)(H,56,64)(H,57,66)/t28-,29-,36-,37-,38-,39-/m0/s1
• InChIKey: KLKKRTWYZABQDE-SFJUFSCOSA-N
• XLogP: 1.15
• TPSA: 287.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.16
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide (CID 10148340) is (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is CSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

The InChIKey is KLKKRTWYZABQDE-SFJUFSCOSA-N. The full InChI is InChI=1S/C49H63N9O10S/c1-27(2)23-37(49(68)58-22-9-15-39(58)48(67)52-21-10-20-51-35-14-8-13-34-41(35)43(62)33-12-7-6-11-32(33)42(34)61)55-40(60)25-53-46(65)38(26-69-5)57-47(66)36(24-30-16-18-31(59)19-17-30)56-45(64)29(4)54-44(63)28(3)50/h6-8,11-14,16-19,27-29,36-39,51,59H,9-10,15,20-26,50H2,1-5H3,(H,52,67)(H,53,65)(H,54,63)(H,55,60)(H,56,64)(H,57,66)/t28-,29-,36-,37-,38-,39-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 970.16 g/mol, XLogP of 1.15, 23 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylsulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).