5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

C50H83N5O13 — CID 58502938

About 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (PubChem CID 58502938) has the molecular formula C50H83N5O13 and a molecular weight of 962.24 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 58502938
• Molecular Formula: C50H83N5O13
• Molecular Weight: 962.24 g/mol
• Exact Mass: 961.60
• IUPAC Name: 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)CC(C(C)CC(Cc2ccc(O)cc2)C(N)=O)[C@@H](C)CC)C(=O)O)CC1
• InChI: InChI=1S/C50H83N5O13/c1-5-7-8-9-10-45(58)54-32-38-11-15-39(16-12-38)49(62)55-44(50(63)64)19-20-46(59)52-21-23-65-26-28-68-34-47(60)53-22-24-66-25-27-67-33-42(57)31-43(35(3)6-2)36(4)29-40(48(51)61)30-37-13-17-41(56)18-14-37/h13-14,17-18,35-36,38-40,43-44,56H,5-12,15-16,19-34H2,1-4H3,(H2,51,61)(H,52,59)(H,53,60)(H,54,58)(H,55,62)(H,63,64)/t35-,36?,38?,39?,40?,43?,44?/m0/s1
• InChIKey: FBIXCQPSLOJXFK-ULCHDZIASA-N
• XLogP: 4.23
• TPSA: 271.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.24
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid (CID 58502938) is 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is CCCCCCC(=O)NCC1CCC(C(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)CC(C(C)CC(Cc2ccc(O)cc2)C(N)=O)[C@@H](C)CC)C(=O)O)CC1.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?

The InChIKey is FBIXCQPSLOJXFK-ULCHDZIASA-N. The full InChI is InChI=1S/C50H83N5O13/c1-5-7-8-9-10-45(58)54-32-38-11-15-39(16-12-38)49(62)55-44(50(63)64)19-20-46(59)52-21-23-65-26-28-68-34-47(60)53-22-24-66-25-27-67-33-42(57)31-43(35(3)6-2)36(4)29-40(48(51)61)30-37-13-17-41(56)18-14-37/h13-14,17-18,35-36,38-40,43-44,56H,5-12,15-16,19-34H2,1-4H3,(H2,51,61)(H,52,59)(H,53,60)(H,54,58)(H,55,62)(H,63,64)/t35-,36?,38?,39?,40?,43?,44?/m0/s1.

What are the key properties of 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid?

5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid has a molecular weight of 962.24 g/mol, XLogP of 4.23, 39 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[(7S)-8-amino-4-[(2S)-butan-2-yl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-2,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[4-[(heptanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58502938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).