(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C44H68N12O18 — CID 175921495

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175921495) has the molecular formula C44H68N12O18 and a molecular weight of 1053.09 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175921495
• Molecular Formula: C44H68N12O18
• Molecular Weight: 1053.09 g/mol
• Exact Mass: 1052.48
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C44H68N12O18/c1-20(2)14-26(53-43(72)35(22(4)59)56-33(62)17-45)39(68)50-24(10-12-31(46)60)37(66)52-28(16-32(47)61)41(70)54-29(18-57)42(71)48-21(3)36(65)49-25(11-13-34(63)64)38(67)51-27(15-23-8-6-5-7-9-23)40(69)55-30(19-58)44(73)74/h5-9,20-22,24-30,35,57-59H,10-19,45H2,1-4H3,(H2,46,60)(H2,47,61)(H,48,71)(H,49,65)(H,50,68)(H,51,67)(H,52,66)(H,53,72)(H,54,70)(H,55,69)(H,56,62)(H,63,64)(H,73,74)/t21-,22+,24-,25-,26-,27-,28-,29-,30-,35-/m0/s1
• InChIKey: KVKRUWZPCLPJND-LCEMIJFESA-N
• XLogP: -7.93
• TPSA: 509.39 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.09
LogP ≤ 5	-7.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 175921495) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KVKRUWZPCLPJND-LCEMIJFESA-N. The full InChI is InChI=1S/C44H68N12O18/c1-20(2)14-26(53-43(72)35(22(4)59)56-33(62)17-45)39(68)50-24(10-12-31(46)60)37(66)52-28(16-32(47)61)41(70)54-29(18-57)42(71)48-21(3)36(65)49-25(11-13-34(63)64)38(67)51-27(15-23-8-6-5-7-9-23)40(69)55-30(19-58)44(73)74/h5-9,20-22,24-30,35,57-59H,10-19,45H2,1-4H3,(H2,46,60)(H2,47,61)(H,48,71)(H,49,65)(H,50,68)(H,51,67)(H,52,66)(H,53,72)(H,54,70)(H,55,69)(H,56,62)(H,63,64)(H,73,74)/t21-,22+,24-,25-,26-,27-,28-,29-,30-,35-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1053.09 g/mol, XLogP of -7.93, 34 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175921495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).