(4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C51H83N15O25P2 — CID 101017538

About (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 101017538) has the molecular formula C51H83N15O25P2 and a molecular weight of 1368.25 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 101017538
• Molecular Formula: C51H83N15O25P2
• Molecular Weight: 1368.25 g/mol
• Exact Mass: 1367.52
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(OP(=O)(O)O)P(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C
• InChI: InChI=1S/C51H83N15O25P2/c1-24(2)41(51(84)64-31(17-28-11-7-6-8-12-28)46(79)65-35(23-68)50(83)60-29(42(54)75)13-9-10-16-52)66-48(81)32(18-36(53)70)62-47(80)33(19-40(92(85,86)87)91-93(88,89)90)63-49(82)34(22-67)59-38(72)21-55-37(71)20-56-45(78)30(14-15-39(73)74)61-44(77)26(4)58-43(76)25(3)57-27(5)69/h6-8,11-12,24-26,29-35,40-41,67-68H,9-10,13-23,52H2,1-5H3,(H2,53,70)(H2,54,75)(H,55,71)(H,56,78)(H,57,69)(H,58,76)(H,59,72)(H,60,83)(H,61,77)(H,62,80)(H,63,82)(H,64,84)(H,65,79)(H,66,81)(H,73,74)(H2,85,86,87)(H2,88,89,90)/t25-,26-,29-,30-,31-,32-,33-,34-,35-,40?,41-/m0/s1
• InChIKey: AYISRNJTRXVMRH-GQFIAITISA-N
• XLogP: -9.63
• TPSA: 663.45 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.25
LogP ≤ 5	-9.63
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 101017538) is (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(OP(=O)(O)O)P(=O)(O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is AYISRNJTRXVMRH-GQFIAITISA-N. The full InChI is InChI=1S/C51H83N15O25P2/c1-24(2)41(51(84)64-31(17-28-11-7-6-8-12-28)46(79)65-35(23-68)50(83)60-29(42(54)75)13-9-10-16-52)66-48(81)32(18-36(53)70)62-47(80)33(19-40(92(85,86)87)91-93(88,89)90)63-49(82)34(22-67)59-38(72)21-55-37(71)20-56-45(78)30(14-15-39(73)74)61-44(77)26(4)58-43(76)25(3)57-27(5)69/h6-8,11-12,24-26,29-35,40-41,67-68H,9-10,13-23,52H2,1-5H3,(H2,53,70)(H2,54,75)(H,55,71)(H,56,78)(H,57,69)(H,58,76)(H,59,72)(H,60,83)(H,61,77)(H,62,80)(H,63,82)(H,64,84)(H,65,79)(H,66,81)(H,73,74)(H2,85,86,87)(H2,88,89,90)/t25-,26-,29-,30-,31-,32-,33-,34-,35-,40?,41-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1368.25 g/mol, XLogP of -9.63, 43 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-5-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-4-phosphono-4-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101017538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).