[(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

C49H78N13O20+ — CID 133082021

About [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 133082021) has the molecular formula C49H78N13O20+ and a molecular weight of 1169.23 g/mol. Its IUPAC name is [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 133082021
• Molecular Formula: C49H78N13O20+
• Molecular Weight: 1169.23 g/mol
• Exact Mass: 1168.55
• IUPAC Name: [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: CC(C)CC([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([CH-]c1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C49H76N13O20/c1-22(2)15-27(50)40(73)56-29(12-13-36(67)68)42(75)57-31(18-37(69)70)41(74)54-20-35(66)55-28(7-6-14-53-49(51)52)43(76)62-39(24(5)64)47(80)59-30(16-23(3)4)44(77)61-34(21-63)46(79)58-32(19-38(71)72)45(78)60-33(48(81)82)17-25-8-10-26(65)11-9-25/h8-11,17,22-24,27-34,39,63-65H,6-7,12-16,18-21,50H2,1-5H3,(H,54,74)(H,55,66)(H,56,73)(H,57,75)(H,58,79)(H,59,80)(H,60,78)(H,61,77)(H,62,76)(H,67,68)(H,69,70)(H,71,72)(H,81,82)(H4,51,52,53)/q-1/p+2/t24-,27?,28+,29+,30+,31+,32+,33+,34+,39+/m1/s1
• InChIKey: IEFVRXMLUGDDIG-SSDCTIGPSA-P
• XLogP: -8.95
• TPSA: 565.44 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.23
LogP ≤ 5	-8.95
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (CID 133082021) is [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is CC(C)CC([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([CH-]c1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is IEFVRXMLUGDDIG-SSDCTIGPSA-P. The full InChI is InChI=1S/C49H76N13O20/c1-22(2)15-27(50)40(73)56-29(12-13-36(67)68)42(75)57-31(18-37(69)70)41(74)54-20-35(66)55-28(7-6-14-53-49(51)52)43(76)62-39(24(5)64)47(80)59-30(16-23(3)4)44(77)61-34(21-63)46(79)58-32(19-38(71)72)45(78)60-33(48(81)82)17-25-8-10-26(65)11-9-25/h8-11,17,22-24,27-34,39,63-65H,6-7,12-16,18-21,50H2,1-5H3,(H,54,74)(H,55,66)(H,56,73)(H,57,75)(H,58,79)(H,59,80)(H,60,78)(H,61,77)(H,62,76)(H,67,68)(H,69,70)(H,71,72)(H,81,82)(H4,51,52,53)/q-1/p+2/t24-,27?,28+,29+,30+,31+,32+,33+,34+,39+/m1/s1.

What are the key properties of [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?

[(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 1169.23 g/mol, XLogP of -8.95, 38 rotatable bonds, 20 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 133082021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).