(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C47H75N10O18P — CID 166633949

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166633949) has the molecular formula C47H75N10O18P and a molecular weight of 1099.14 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 166633949
• Molecular Formula: C47H75N10O18P
• Molecular Weight: 1099.14 g/mol
• Exact Mass: 1098.50
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C47H75N10O18P/c1-10-25(8)39(47(71)56-35(21-38(62)63)45(69)52-31(17-24(6)7)42(66)55-34(20-37(60)61)44(68)51-29(40(49)64)15-22(2)3)57-46(70)32(18-27-11-13-28(14-12-27)75-76(72,73)74)53-43(67)33(19-36(48)59)54-41(65)30(16-23(4)5)50-26(9)58/h11-14,22-25,29-35,39H,10,15-21H2,1-9H3,(H2,48,59)(H2,49,64)(H,50,58)(H,51,68)(H,52,69)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,70)(H,60,61)(H,62,63)(H2,72,73,74)/t25-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
• InChIKey: UOTVOTXDFANHFB-BISLGQEZSA-N
• XLogP: -1.91
• TPSA: 460.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.14
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 166633949) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UOTVOTXDFANHFB-BISLGQEZSA-N. The full InChI is InChI=1S/C47H75N10O18P/c1-10-25(8)39(47(71)56-35(21-38(62)63)45(69)52-31(17-24(6)7)42(66)55-34(20-37(60)61)44(68)51-29(40(49)64)15-22(2)3)57-46(70)32(18-27-11-13-28(14-12-27)75-76(72,73)74)53-43(67)33(19-36(48)59)54-41(65)30(16-23(4)5)50-26(9)58/h11-14,22-25,29-35,39H,10,15-21H2,1-9H3,(H2,48,59)(H2,49,64)(H,50,58)(H,51,68)(H,52,69)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,70)(H,60,61)(H,62,63)(H2,72,73,74)/t25-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1099.14 g/mol, XLogP of -1.91, 34 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166633949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).