(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C54H84N14O11 — CID 122178078

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 122178078) has the molecular formula C54H84N14O11 and a molecular weight of 1105.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 122178078
• Molecular Formula: C54H84N14O11
• Molecular Weight: 1105.35 g/mol
• Exact Mass: 1104.64
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C54H84N14O11/c1-32(2)27-39(65-51(76)43-21-14-26-68(43)52(77)41(30-35-17-9-6-10-18-35)66-46(71)36(56)22-23-44(57)69)47(72)61-31-45(70)62-37(20-13-25-60-54(58)59)48(73)63-38(19-11-12-24-55)49(74)64-40(29-34-15-7-5-8-16-34)50(75)67-42(53(78)79)28-33(3)4/h5-10,15-18,32-33,36-43H,11-14,19-31,55-56H2,1-4H3,(H2,57,69)(H,61,72)(H,62,70)(H,63,73)(H,64,74)(H,65,76)(H,66,71)(H,67,75)(H,78,79)(H4,58,59,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: YQXZFNCPKUDXIN-AQJXLSMYSA-N
• XLogP: -1.56
• TPSA: 420.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.35
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 122178078) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YQXZFNCPKUDXIN-AQJXLSMYSA-N. The full InChI is InChI=1S/C54H84N14O11/c1-32(2)27-39(65-51(76)43-21-14-26-68(43)52(77)41(30-35-17-9-6-10-18-35)66-46(71)36(56)22-23-44(57)69)47(72)61-31-45(70)62-37(20-13-25-60-54(58)59)48(73)63-38(19-11-12-24-55)49(74)64-40(29-34-15-7-5-8-16-34)50(75)67-42(53(78)79)28-33(3)4/h5-10,15-18,32-33,36-43H,11-14,19-31,55-56H2,1-4H3,(H2,57,69)(H,61,72)(H,62,70)(H,63,73)(H,64,74)(H,65,76)(H,66,71)(H,67,75)(H,78,79)(H4,58,59,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1105.35 g/mol, XLogP of -1.56, 35 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 122178078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).