4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C40H60N10O17 — CID 59869471

About 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59869471) has the molecular formula C40H60N10O17 and a molecular weight of 952.97 g/mol. Its IUPAC name is 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59869471
• Molecular Formula: C40H60N10O17
• Molecular Weight: 952.97 g/mol
• Exact Mass: 952.41
• IUPAC Name: 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: COCC(=O)NC(CCCCNC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)OC(C)C(=O)OC(C)C(C)=O
• InChI: InChI=1S/C40H60N10O17/c1-21(51)22(2)66-37(62)23(3)67-38(63)27(48-32(55)20-65-4)8-5-6-14-44-40(64)46-19-31(54)47-26(9-7-15-43-39(41)42)34(58)45-18-30(53)49-28(17-33(56)57)35(59)50-29(36(60)61)16-24-10-12-25(52)13-11-24/h10-13,22-23,26-29,52H,5-9,14-20H2,1-4H3,(H,45,58)(H,47,54)(H,48,55)(H,49,53)(H,50,59)(H,56,57)(H,60,61)(H4,41,42,43)(H2,44,46,64)
• InChIKey: ZFEDILSTSJDZJD-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 424.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.97
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 59869471) is 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is COCC(=O)NC(CCCCNC(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)OC(C)C(=O)OC(C)C(C)=O.

What is the InChIKey of 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is ZFEDILSTSJDZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N10O17/c1-21(51)22(2)66-37(62)23(3)67-38(63)27(48-32(55)20-65-4)8-5-6-14-44-40(64)46-19-31(54)47-26(9-7-15-43-39(41)42)34(58)45-18-30(53)49-28(17-33(56)57)35(59)50-29(36(60)61)16-24-10-12-25(52)13-11-24/h10-13,22-23,26-29,52H,5-9,14-20H2,1-4H3,(H,45,58)(H,47,54)(H,48,55)(H,49,53)(H,50,59)(H,56,57)(H,60,61)(H4,41,42,43)(H2,44,46,64).

What are the key properties of 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 952.97 g/mol, XLogP of -3.83, 31 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[[5-(diaminomethylideneamino)-2-[[2-[[5-[(2-methoxyacetyl)amino]-6-oxo-6-[1-oxo-1-(3-oxobutan-2-yloxy)propan-2-yl]oxyhexyl]carbamoylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59869471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).