(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

C63H115N13O15S — CID 102324685

About (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 102324685) has the molecular formula C63H115N13O15S and a molecular weight of 1326.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 102324685
• Molecular Formula: C63H115N13O15S
• Molecular Weight: 1326.76 g/mol
• Exact Mass: 1325.84
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C63H115N13O15S/c1-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-50(79)66-36-52(81)71-48(39-77)60(87)74-47(35-49(65)78)59(86)72-44(29-27-28-32-64)57(84)67-37-51(80)69-43(8)56(83)75-55(42(7)12-3)62(89)76-54(41(6)11-2)61(88)68-38-53(82)70-46(34-40(4)5)58(85)73-45(63(90)91)31-33-92-9/h40-48,54-55,77H,10-39,64H2,1-9H3,(H2,65,78)(H,66,79)(H,67,84)(H,68,88)(H,69,80)(H,70,82)(H,71,81)(H,72,86)(H,73,85)(H,74,87)(H,75,83)(H,76,89)(H,90,91)/t41-,42-,43-,44-,45-,46-,47-,48-,54-,55-/m0/s1
• InChIKey: XTKBRTRVIQVMNO-WIIMZDHMSA-N
• XLogP: 1.47
• TPSA: 446.74 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 54
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.76
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 102324685) is (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CCCCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is XTKBRTRVIQVMNO-WIIMZDHMSA-N. The full InChI is InChI=1S/C63H115N13O15S/c1-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-50(79)66-36-52(81)71-48(39-77)60(87)74-47(35-49(65)78)59(86)72-44(29-27-28-32-64)57(84)67-37-51(80)69-43(8)56(83)75-55(42(7)12-3)62(89)76-54(41(6)11-2)61(88)68-38-53(82)70-46(34-40(4)5)58(85)73-45(63(90)91)31-33-92-9/h40-48,54-55,77H,10-39,64H2,1-9H3,(H2,65,78)(H,66,79)(H,67,84)(H,68,88)(H,69,80)(H,70,82)(H,71,81)(H,72,86)(H,73,85)(H,74,87)(H,75,83)(H,76,89)(H,90,91)/t41-,42-,43-,44-,45-,46-,47-,48-,54-,55-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 1326.76 g/mol, XLogP of 1.47, 54 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102324685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).