2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C71H85N13O14 — CID 54060569

About 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 54060569) has the molecular formula C71H85N13O14 and a molecular weight of 1344.54 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 54060569
• Molecular Formula: C71H85N13O14
• Molecular Weight: 1344.54 g/mol
• Exact Mass: 1343.63
• IUPAC Name: 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C71H85N13O14/c1-41(2)34-53(63(91)77-52(24-12-32-74-71(72)73)70(98)84-33-13-25-59(84)69(97)75-39-61(88)89)78-66(94)56(37-46-20-10-18-44-16-6-8-22-49(44)46)81-65(93)55(36-43-26-28-48(86)29-27-43)80-68(96)58(40-85)83-67(95)57(38-47-21-11-19-45-17-7-9-23-50(45)47)82-64(92)54(35-42-14-4-3-5-15-42)79-62(90)51-30-31-60(87)76-51/h3-11,14-23,26-29,41,51-59,85-86H,12-13,24-25,30-40H2,1-2H3,(H,75,97)(H,76,87)(H,77,91)(H,78,94)(H,79,90)(H,80,96)(H,81,93)(H,82,92)(H,83,95)(H,88,89)(H4,72,73,74)/t51-,52-,53-,54+,55-,56-,57-,58-,59-/m0/s1
• InChIKey: LZKCKNUYLKNTOE-LDCOJASBSA-N
• XLogP: 0.93
• TPSA: 424.37 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.54
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 54060569) is 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is LZKCKNUYLKNTOE-LDCOJASBSA-N. The full InChI is InChI=1S/C71H85N13O14/c1-41(2)34-53(63(91)77-52(24-12-32-74-71(72)73)70(98)84-33-13-25-59(84)69(97)75-39-61(88)89)78-66(94)56(37-46-20-10-18-44-16-6-8-22-49(44)46)81-65(93)55(36-43-26-28-48(86)29-27-43)80-68(96)58(40-85)83-67(95)57(38-47-21-11-19-45-17-7-9-23-50(45)47)82-64(92)54(35-42-14-4-3-5-15-42)79-62(90)51-30-31-60(87)76-51/h3-11,14-23,26-29,41,51-59,85-86H,12-13,24-25,30-40H2,1-2H3,(H,75,97)(H,76,87)(H,77,91)(H,78,94)(H,79,90)(H,80,96)(H,81,93)(H,82,92)(H,83,95)(H,88,89)(H4,72,73,74)/t51-,52-,53-,54+,55-,56-,57-,58-,59-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 1344.54 g/mol, XLogP of 0.93, 33 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-naphthalen-1-yl-2-[[(2R)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 54060569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).