[(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium

C39H64N11O14+ — CID 123132881

About [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium

[(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 123132881) has the molecular formula C39H64N11O14+ and a molecular weight of 911.00 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 123132881
• Molecular Formula: C39H64N11O14+
• Molecular Weight: 911.00 g/mol
• Exact Mass: 910.46
• IUPAC Name: [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium
• SMILES: CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C39H63N11O14/c1-18(2)30(39(63)64)49-37(61)27(17-51)48-38(62)31(20(4)52)50-34(58)24(12-13-28(42)54)45-33(57)23(7-5-6-14-40)44-35(59)25(15-21-8-10-22(53)11-9-21)47-36(60)26(16-29(43)55)46-32(56)19(3)41/h8-11,18-20,23-27,30-31,51-53H,5-7,12-17,40-41H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,59)(H,45,57)(H,46,56)(H,47,60)(H,48,62)(H,49,61)(H,50,58)(H,63,64)/p+1/t19-,20+,23-,24-,25-,26-,27-,30-,31-/m0/s1
• InChIKey: YZWHHPIGSDUTEE-NQICFLAESA-O
• XLogP: -6.66
• TPSA: 441.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.00
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium (CID 123132881) is [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O.

What is the InChIKey of [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium?

The InChIKey is YZWHHPIGSDUTEE-NQICFLAESA-O. The full InChI is InChI=1S/C39H63N11O14/c1-18(2)30(39(63)64)49-37(61)27(17-51)48-38(62)31(20(4)52)50-34(58)24(12-13-28(42)54)45-33(57)23(7-5-6-14-40)44-35(59)25(15-21-8-10-22(53)11-9-21)47-36(60)26(16-29(43)55)46-32(56)19(3)41/h8-11,18-20,23-27,30-31,51-53H,5-7,12-17,40-41H2,1-4H3,(H2,42,54)(H2,43,55)(H,44,59)(H,45,57)(H,46,56)(H,47,60)(H,48,62)(H,49,61)(H,50,58)(H,63,64)/p+1/t19-,20+,23-,24-,25-,26-,27-,30-,31-/m0/s1.

What are the key properties of [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 911.00 g/mol, XLogP of -6.66, 29 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 123132881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).