(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

C55H90N16O13 — CID 10418814

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 10418814) has the molecular formula C55H90N16O13 and a molecular weight of 1183.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• PubChem CID: 10418814
• Molecular Formula: C55H90N16O13
• Molecular Weight: 1183.42 g/mol
• Exact Mass: 1182.69
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C55H90N16O13/c1-6-30(2)43(52(81)68-41(54(83)84)25-35-17-11-8-12-18-35)69-49(78)38(20-13-23-56)65-42(74)28-62-51(80)44(32(4)72)71-53(82)45(33(5)73)70-50(79)40(26-36-27-60-29-63-36)67-48(77)39(22-21-34-15-9-7-10-16-34)66-46(75)31(3)64-47(76)37(57)19-14-24-61-55(58)59/h7,9-10,15-16,27,29-33,35,37-41,43-45,72-73H,6,8,11-14,17-26,28,56-57H2,1-5H3,(H,60,63)(H,62,80)(H,64,76)(H,65,74)(H,66,75)(H,67,77)(H,68,81)(H,69,78)(H,70,79)(H,71,82)(H,83,84)(H4,58,59,61)/t30?,31-,32+,33+,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1
• InChIKey: IHIRSISMHMQBOE-UYZTWQNKSA-N
• XLogP: -3.42
• TPSA: 484.78 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.42
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	17
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 (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid (CID 10418814) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

The InChIKey is IHIRSISMHMQBOE-UYZTWQNKSA-N. The full InChI is InChI=1S/C55H90N16O13/c1-6-30(2)43(52(81)68-41(54(83)84)25-35-17-11-8-12-18-35)69-49(78)38(20-13-23-56)65-42(74)28-62-51(80)44(32(4)72)71-53(82)45(33(5)73)70-50(79)40(26-36-27-60-29-63-36)67-48(77)39(22-21-34-15-9-7-10-16-34)66-46(75)31(3)64-47(76)37(57)19-14-24-61-55(58)59/h7,9-10,15-16,27,29-33,35,37-41,43-45,72-73H,6,8,11-14,17-26,28,56-57H2,1-5H3,(H,60,63)(H,62,80)(H,64,76)(H,65,74)(H,66,75)(H,67,77)(H,68,81)(H,69,78)(H,70,79)(H,71,82)(H,83,84)(H4,58,59,61)/t30?,31-,32+,33+,37-,38-,39-,40-,41-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 1183.42 g/mol, XLogP of -3.42, 37 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-phenylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 10418814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).