2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid

C55H86N18O13 — CID 10464051

About 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid (PubChem CID 10464051) has the molecular formula C55H86N18O13 and a molecular weight of 1207.41 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid
• PubChem CID: 10464051
• Molecular Formula: C55H86N18O13
• Molecular Weight: 1207.41 g/mol
• Exact Mass: 1206.66
• IUPAC Name: 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid
• SMILES: CCCN(CC(=O)O)C(=O)[C@@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(C)CC
• InChI: InChI=1S/C55H86N18O13/c1-7-21-73(28-43(78)79)53(86)44(30(3)8-2)69-41(76)27-72(22-13-20-63-55(59)60)42(77)26-64-51(84)45(32(5)74)71-52(85)46(33(6)75)70-50(83)40(24-36-25-61-29-65-36)68-49(82)39(23-35-16-11-15-34-14-9-10-17-37(34)35)67-47(80)31(4)66-48(81)38(56)18-12-19-62-54(57)58/h9-11,14-17,25,29-33,38-40,44-46,74-75H,7-8,12-13,18-24,26-28,56H2,1-6H3,(H,61,65)(H,64,84)(H,66,81)(H,67,80)(H,68,82)(H,69,76)(H,70,83)(H,71,85)(H,78,79)(H4,57,58,62)(H4,59,60,63)/t30?,31-,32+,33+,38-,39-,40-,44-,45-,46-/m0/s1
• InChIKey: BPDAGNYEHBJJLI-SYQOHCOLSA-N
• XLogP: -4.60
• TPSA: 505.58 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.41
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	16
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 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid (CID 10464051) is 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)[C@@H](NC(=O)CN(CCCN=C(N)N)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(C)CC.

What is the InChIKey of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

The InChIKey is BPDAGNYEHBJJLI-SYQOHCOLSA-N. The full InChI is InChI=1S/C55H86N18O13/c1-7-21-73(28-43(78)79)53(86)44(30(3)8-2)69-41(76)27-72(22-13-20-63-55(59)60)42(77)26-64-51(84)45(32(5)74)71-52(85)46(33(6)75)70-50(83)40(24-36-25-61-29-65-36)68-49(82)39(23-35-16-11-15-34-14-9-10-17-37(34)35)67-47(80)31(4)66-48(81)38(56)18-12-19-62-54(57)58/h9-11,14-17,25,29-33,38-40,44-46,74-75H,7-8,12-13,18-24,26-28,56H2,1-6H3,(H,61,65)(H,64,84)(H,66,81)(H,67,80)(H,68,82)(H,69,76)(H,70,83)(H,71,85)(H,78,79)(H4,57,58,62)(H4,59,60,63)/t30?,31-,32+,33+,38-,39-,40-,44-,45-,46-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid?

2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid has a molecular weight of 1207.41 g/mol, XLogP of -4.60, 37 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-methylpentanoyl]-propylamino]acetic acid is sourced from PubChem (CID 10464051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).