benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate

C54H69N5O7 — CID 58560481

About benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate

benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate (PubChem CID 58560481) has the molecular formula C54H69N5O7 and a molecular weight of 900.17 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate
• PubChem CID: 58560481
• Molecular Formula: C54H69N5O7
• Molecular Weight: 900.17 g/mol
• Exact Mass: 899.52
• IUPAC Name: benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate
• SMILES: CCC(C)[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)CC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C54H69N5O7/c1-5-37(4)45(53(63)66-34-38-16-7-6-8-17-38)33-47(61)46(23-15-30-58-54(56)57)59-52(62)41(20-13-14-29-55)32-42(60)35-65-49-27-25-40-19-10-12-22-44(40)51(49)50-43-21-11-9-18-39(43)24-26-48(50)64-31-28-36(2)3/h6-12,16-19,21-22,24-27,36-37,41,45-46H,5,13-15,20,23,28-35,55H2,1-4H3,(H,59,62)(H4,56,57,58)/t37?,41-,45-,46+/m0/s1
• InChIKey: GUUCZIHOORZWAA-LAGHLXRESA-N
• XLogP: 9.07
• TPSA: 198.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.17
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate?

The IUPAC name of benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate (CID 58560481) is benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate.

What is the SMILES notation for benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate?

The canonical SMILES for benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate is CCC(C)[C@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)CC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate?

The InChIKey is GUUCZIHOORZWAA-LAGHLXRESA-N. The full InChI is InChI=1S/C54H69N5O7/c1-5-37(4)45(53(63)66-34-38-16-7-6-8-17-38)33-47(61)46(23-15-30-58-54(56)57)59-52(62)41(20-13-14-29-55)32-42(60)35-65-49-27-25-40-19-10-12-22-44(40)51(49)50-43-21-11-9-18-39(43)24-26-48(50)64-31-28-36(2)3/h6-12,16-19,21-22,24-27,36-37,41,45-46H,5,13-15,20,23,28-35,55H2,1-4H3,(H,59,62)(H4,56,57,58)/t37?,41-,45-,46+/m0/s1.

What are the key properties of benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate?

benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate has a molecular weight of 900.17 g/mol, XLogP of 9.07, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[[(2S)-6-amino-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]hexanoyl]amino]-2-butan-2-yl-8-(diaminomethylideneamino)-4-oxooctanoate is sourced from PubChem (CID 58560481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).