(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C54H88N16O17 — CID 177379136

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 177379136) has the molecular formula C54H88N16O17 and a molecular weight of 1233.39 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 177379136
• Molecular Formula: C54H88N16O17
• Molecular Weight: 1233.39 g/mol
• Exact Mass: 1232.65
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C54H88N16O17/c1-27(2)22-33(46(79)62-29(5)43(76)66-35(26-71)48(81)67-42(28(3)4)52(85)70-21-11-16-38(70)53(86)87)64-47(80)34(23-41(74)75)65-45(78)32(13-8-18-58-54(55)56)63-40(73)25-60-49(82)36-14-9-19-68(36)51(84)37-15-10-20-69(37)50(83)30(6)61-39(72)24-59-44(77)31-12-7-17-57-31/h27-38,42,57,71H,7-26H2,1-6H3,(H,59,77)(H,60,82)(H,61,72)(H,62,79)(H,63,73)(H,64,80)(H,65,78)(H,66,76)(H,67,81)(H,74,75)(H,86,87)(H4,55,56,58)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1
• InChIKey: UAYVWEHHNYALGR-MBYUFZISSA-N
• XLogP: -6.32
• TPSA: 494.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.39
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 177379136) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UAYVWEHHNYALGR-MBYUFZISSA-N. The full InChI is InChI=1S/C54H88N16O17/c1-27(2)22-33(46(79)62-29(5)43(76)66-35(26-71)48(81)67-42(28(3)4)52(85)70-21-11-16-38(70)53(86)87)64-47(80)34(23-41(74)75)65-45(78)32(13-8-18-58-54(55)56)63-40(73)25-60-49(82)36-14-9-19-68(36)51(84)37-15-10-20-69(37)50(83)30(6)61-39(72)24-59-44(77)31-12-7-17-57-31/h27-38,42,57,71H,7-26H2,1-6H3,(H,59,77)(H,60,82)(H,61,72)(H,62,79)(H,63,73)(H,64,80)(H,65,78)(H,66,76)(H,67,81)(H,74,75)(H,86,87)(H4,55,56,58)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1233.39 g/mol, XLogP of -6.32, 32 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 177379136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).