[(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium

C57H95N18O15+ — CID 163332427

About [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 163332427) has the molecular formula C57H95N18O15+ and a molecular weight of 1272.50 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 163332427
• Molecular Formula: C57H95N18O15+
• Molecular Weight: 1272.50 g/mol
• Exact Mass: 1271.72
• IUPAC Name: [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C57H94N18O15/c1-32(2)46(72-45(80)29-64-44(79)28-65-53(86)47(33(3)77)73-48(81)37(59)30-76)54(87)68-38(13-8-10-24-75(4,5)6)49(82)69-40(14-7-9-21-58)55(88)74-23-12-16-43(74)52(85)70-41(26-35-27-62-31-66-35)51(84)67-39(15-11-22-63-57(60)61)50(83)71-42(56(89)90)25-34-17-19-36(78)20-18-34/h17-20,27,31-33,37-43,46-47,76-77H,7-16,21-26,28-30,58-59H2,1-6H3,(H15-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,78,79,80,81,82,83,84,85,86,87,89,90)/p+1/t33-,37+,38+,39+,40+,41+,42+,43+,46+,47+/m1/s1
• InChIKey: RMMPKNCGSIPVSO-PIMMOMQKSA-O
• XLogP: -5.98
• TPSA: 525.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.50
LogP ≤ 5	-5.98
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium (CID 163332427) is [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium is CC(C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is RMMPKNCGSIPVSO-PIMMOMQKSA-O. The full InChI is InChI=1S/C57H94N18O15/c1-32(2)46(72-45(80)29-64-44(79)28-65-53(86)47(33(3)77)73-48(81)37(59)30-76)54(87)68-38(13-8-10-24-75(4,5)6)49(82)69-40(14-7-9-21-58)55(88)74-23-12-16-43(74)52(85)70-41(26-35-27-62-31-66-35)51(84)67-39(15-11-22-63-57(60)61)50(83)71-42(56(89)90)25-34-17-19-36(78)20-18-34/h17-20,27,31-33,37-43,46-47,76-77H,7-16,21-26,28-30,58-59H2,1-6H3,(H15-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,78,79,80,81,82,83,84,85,86,87,89,90)/p+1/t33-,37+,38+,39+,40+,41+,42+,43+,46+,47+/m1/s1.

What are the key properties of [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium?

[(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1272.50 g/mol, XLogP of -5.98, 40 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-5-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 163332427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).