(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

C53H83N13O11 — CID 11343743

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 11343743) has the molecular formula C53H83N13O11 and a molecular weight of 1078.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• PubChem CID: 11343743
• Molecular Formula: C53H83N13O11
• Molecular Weight: 1078.33 g/mol
• Exact Mass: 1077.63
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC
• InChI: InChI=1S/C53H83N13O11/c1-10-17-37(59-51(76)45(32(7)67)64-48(73)39(26-30(3)4)62-50(75)44(31(5)6)63-42(69)28-58-43(70)29-65(9)33(8)68)46(71)61-40(27-35-20-14-19-34-18-12-13-21-36(34)35)47(72)60-38(22-15-24-57-53(54)55)52(77)66-25-16-23-41(66)49(74)56-11-2/h12-14,18-21,30-32,37-41,44-45,67H,10-11,15-17,22-29H2,1-9H3,(H,56,74)(H,58,70)(H,59,76)(H,60,72)(H,61,71)(H,62,75)(H,63,69)(H,64,73)(H4,54,55,57)/t32-,37+,38+,39-,40+,41+,44+,45+/m1/s1
• InChIKey: JETFJWHWZUCPMC-SICUZQQISA-N
• XLogP: -1.05
• TPSA: 358.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.33
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 11343743) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)CN(C)C(C)=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

The InChIKey is JETFJWHWZUCPMC-SICUZQQISA-N. The full InChI is InChI=1S/C53H83N13O11/c1-10-17-37(59-51(76)45(32(7)67)64-48(73)39(26-30(3)4)62-50(75)44(31(5)6)63-42(69)28-58-43(70)29-65(9)33(8)68)46(71)61-40(27-35-20-14-19-34-18-12-13-21-36(34)35)47(72)60-38(22-15-24-57-53(54)55)52(77)66-25-16-23-41(66)49(74)56-11-2/h12-14,18-21,30-32,37-41,44-45,67H,10-11,15-17,22-29H2,1-9H3,(H,56,74)(H,58,70)(H,59,76)(H,60,72)(H,61,71)(H,62,75)(H,63,69)(H,64,73)(H4,54,55,57)/t32-,37+,38+,39-,40+,41+,44+,45+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 1078.33 g/mol, XLogP of -1.05, 30 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).