[(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium

C50H77N11O24P+ — CID 78224667

About [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium

[(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium (PubChem CID 78224667) has the molecular formula C50H77N11O24P+ and a molecular weight of 1247.19 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium
• PubChem CID: 78224667
• Molecular Formula: C50H77N11O24P+
• Molecular Weight: 1247.19 g/mol
• Exact Mass: 1246.49
• IUPAC Name: [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O[P+](O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C50H76N11O24P/c1-6-23(4)39(47(77)56-30(17-25-9-11-26(63)12-10-25)44(74)58-33(21-62)50(80)81)59-42(72)28(13-14-36(65)66)53-43(73)29(16-22(2)3)55-48(78)40(24(5)85-86(82,83)84)60-45(75)31(19-37(67)68)54-46(76)34-8-7-15-61(34)49(79)32(20-38(69)70)57-41(71)27(51)18-35(52)64/h9-12,22-24,27-34,39-40,62,82-84H,6-8,13-21,51H2,1-5H3,(H14-,52,53,54,55,56,57,58,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,80,81)/p+1/t23-,24+,27-,28-,29-,30-,31-,32-,33-,34-,39-,40-/m0/s1
• InChIKey: SMMDPROUELZSNG-IBKPEGKLSA-O
• XLogP: -5.95
• TPSA: 581.80 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.19
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium?

The IUPAC name of [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium (CID 78224667) is [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium?

The canonical SMILES for [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O[P+](O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium?

The InChIKey is SMMDPROUELZSNG-IBKPEGKLSA-O. The full InChI is InChI=1S/C50H76N11O24P/c1-6-23(4)39(47(77)56-30(17-25-9-11-26(63)12-10-25)44(74)58-33(21-62)50(80)81)59-42(72)28(13-14-36(65)66)53-43(73)29(16-22(2)3)55-48(78)40(24(5)85-86(82,83)84)60-45(75)31(19-37(67)68)54-46(76)34-8-7-15-61(34)49(79)32(20-38(69)70)57-41(71)27(51)18-35(52)64/h9-12,22-24,27-34,39-40,62,82-84H,6-8,13-21,51H2,1-5H3,(H14-,52,53,54,55,56,57,58,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,80,81)/p+1/t23-,24+,27-,28-,29-,30-,31-,32-,33-,34-,39-,40-/m0/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium?

[(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium has a molecular weight of 1247.19 g/mol, XLogP of -5.95, 37 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutan-2-yl]oxy-trihydroxyphosphanium is sourced from PubChem (CID 78224667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).