2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C66H97N12O24P — CID 74967103

About 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 74967103) has the molecular formula C66H97N12O24P and a molecular weight of 1473.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 74967103
• Molecular Formula: C66H97N12O24P
• Molecular Weight: 1473.54 g/mol
• Exact Mass: 1472.65
• IUPAC Name: 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C66H97N12O24P/c1-7-35(5)54(63(94)73-46(32-37-13-17-39(79)18-14-37)60(91)74-47(66(97)98)31-34(3)4)75-62(93)49-12-10-30-78(49)65(96)55(36(6)8-2)76-58(89)44(24-28-53(85)86)69-56(87)43(23-27-52(83)84)70-59(90)45(33-38-15-19-40(20-16-38)102-103(99,100)101)72-57(88)42(22-25-50(68)80)71-61(92)48-11-9-29-77(48)64(95)41(67)21-26-51(81)82/h13-20,34-36,41-49,54-55,79H,7-12,21-33,67H2,1-6H3,(H2,68,80)(H,69,87)(H,70,90)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,93)(H,76,89)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101)
• InChIKey: DLNQPUNIZRZGQD-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 578.72 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.54
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 74967103) is 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(C)CC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is DLNQPUNIZRZGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H97N12O24P/c1-7-35(5)54(63(94)73-46(32-37-13-17-39(79)18-14-37)60(91)74-47(66(97)98)31-34(3)4)75-62(93)49-12-10-30-78(49)65(96)55(36(6)8-2)76-58(89)44(24-28-53(85)86)69-56(87)43(23-27-52(83)84)70-59(90)45(33-38-15-19-40(20-16-38)102-103(99,100)101)72-57(88)42(22-25-50(68)80)71-61(92)48-11-9-29-77(48)64(95)41(67)21-26-51(81)82/h13-20,34-36,41-49,54-55,79H,7-12,21-33,67H2,1-6H3,(H2,68,80)(H,69,87)(H,70,90)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,93)(H,76,89)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101).

What are the key properties of 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1473.54 g/mol, XLogP of -1.08, 43 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 74967103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).