2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid

C37H51N11O7 — CID 24877836

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid (PubChem CID 24877836) has the molecular formula C37H51N11O7 and a molecular weight of 761.89 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid
• PubChem CID: 24877836
• Molecular Formula: C37H51N11O7
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.40
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid
• SMILES: CN(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)O
• InChI: InChI=1S/C37H51N11O7/c1-48(35(55)27(38)19-22-11-14-26(49)15-12-22)30(9-5-17-44-37(41)42)34(54)46-28(8-4-16-43-36(39)40)33(53)47-29(32(52)45-21-31(50)51)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21,38H2,1H3,(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H4,39,40,43)(H4,41,42,44)/t27-,28+,29+,30+/m1/s1
• InChIKey: WXWUXSQCXIRETF-RYTSNQFKSA-N
• XLogP: -1.24
• TPSA: 319.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	10
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 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid (CID 24877836) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid is CN(C(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid?

The InChIKey is WXWUXSQCXIRETF-RYTSNQFKSA-N. The full InChI is InChI=1S/C37H51N11O7/c1-48(35(55)27(38)19-22-11-14-26(49)15-12-22)30(9-5-17-44-37(41)42)34(54)46-28(8-4-16-43-36(39)40)33(53)47-29(32(52)45-21-31(50)51)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21,38H2,1H3,(H,45,52)(H,46,54)(H,47,53)(H,50,51)(H4,39,40,43)(H4,41,42,44)/t27-,28+,29+,30+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid has a molecular weight of 761.89 g/mol, XLogP of -1.24, 21 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetic acid is sourced from PubChem (CID 24877836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).