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]-cyclohexylamino]acetic acid

C54H88N16O13 — CID 10351318

About 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]-cyclohexylamino]acetic acid

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]-cyclohexylamino]acetic acid (PubChem CID 10351318) has the molecular formula C54H88N16O13 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 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]-cyclohexylamino]acetic acid.

Molecular Properties

• Compound Name: 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]-cyclohexylamino]acetic acid
• PubChem CID: 10351318
• Molecular Formula: C54H88N16O13
• Molecular Weight: 1169.40 g/mol
• Exact Mass: 1168.67
• IUPAC Name: 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]-cyclohexylamino]acetic 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(CC(=O)O)C1CCCCC1
• InChI: InChI=1S/C54H88N16O13/c1-6-30(2)43(53(83)70(28-42(74)75)36-17-11-8-12-18-36)67-49(79)38(20-13-23-55)64-41(73)27-61-51(81)44(32(4)71)69-52(82)45(33(5)72)68-50(80)40(25-35-26-59-29-62-35)66-48(78)39(22-21-34-15-9-7-10-16-34)65-46(76)31(3)63-47(77)37(56)19-14-24-60-54(57)58/h7,9-10,15-16,26,29-33,36-40,43-45,71-72H,6,8,11-14,17-25,27-28,55-56H2,1-5H3,(H,59,62)(H,61,81)(H,63,77)(H,64,73)(H,65,76)(H,66,78)(H,67,79)(H,68,80)(H,69,82)(H,74,75)(H4,57,58,60)/t30?,31-,32+,33+,37-,38-,39-,40-,43-,44-,45-/m0/s1
• InChIKey: QIOCCHLTNGUBNR-YQLQFRMBSA-N
• XLogP: -3.71
• TPSA: 475.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.40
LogP ≤ 5	-3.71
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-[[(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]-cyclohexylamino]acetic acid?

The IUPAC name of 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]-cyclohexylamino]acetic acid (CID 10351318) is 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]-cyclohexylamino]acetic acid.

What is the SMILES notation for 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]-cyclohexylamino]acetic acid?

The canonical SMILES for 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]-cyclohexylamino]acetic 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(CC(=O)O)C1CCCCC1.

What is the InChIKey of 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]-cyclohexylamino]acetic acid?

The InChIKey is QIOCCHLTNGUBNR-YQLQFRMBSA-N. The full InChI is InChI=1S/C54H88N16O13/c1-6-30(2)43(53(83)70(28-42(74)75)36-17-11-8-12-18-36)67-49(79)38(20-13-23-55)64-41(73)27-61-51(81)44(32(4)71)69-52(82)45(33(5)72)68-50(80)40(25-35-26-59-29-62-35)66-48(78)39(22-21-34-15-9-7-10-16-34)65-46(76)31(3)63-47(77)37(56)19-14-24-60-54(57)58/h7,9-10,15-16,26,29-33,36-40,43-45,71-72H,6,8,11-14,17-25,27-28,55-56H2,1-5H3,(H,59,62)(H,61,81)(H,63,77)(H,64,73)(H,65,76)(H,66,78)(H,67,79)(H,68,80)(H,69,82)(H,74,75)(H4,57,58,60)/t30?,31-,32+,33+,37-,38-,39-,40-,43-,44-,45-/m0/s1.

What are the key properties of 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]-cyclohexylamino]acetic acid?

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]-cyclohexylamino]acetic acid has a molecular weight of 1169.40 g/mol, XLogP of -3.71, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-cyclohexylamino]acetic acid is sourced from PubChem (CID 10351318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).