(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C59H95N13O12 — CID 162674376

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 162674376) has the molecular formula C59H95N13O12 and a molecular weight of 1178.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 162674376
• Molecular Formula: C59H95N13O12
• Molecular Weight: 1178.49 g/mol
• Exact Mass: 1177.72
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C59H95N13O12/c1-6-7-22-39(60)55(80)70-28-15-24-45(70)53(78)66-41(31-35(2)3)50(75)65-42(32-37-18-10-8-11-19-37)51(76)68-44(34-73)52(77)64-40(23-14-27-63-59(61)62)49(74)69-48(36(4)5)57(82)71-29-16-25-46(71)54(79)67-43(33-38-20-12-9-13-21-38)56(81)72-30-17-26-47(72)58(83)84/h9,12-13,20-21,35-37,39-48,73H,6-8,10-11,14-19,22-34,60H2,1-5H3,(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,76)(H,69,74)(H,83,84)(H4,61,62,63)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: LZVDCZMSHPOWQB-BHEJXMHWSA-N
• XLogP: 0.43
• TPSA: 383.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.49
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	11
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)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 162674376) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C.

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

The InChIKey is LZVDCZMSHPOWQB-BHEJXMHWSA-N. The full InChI is InChI=1S/C59H95N13O12/c1-6-7-22-39(60)55(80)70-28-15-24-45(70)53(78)66-41(31-35(2)3)50(75)65-42(32-37-18-10-8-11-19-37)51(76)68-44(34-73)52(77)64-40(23-14-27-63-59(61)62)49(74)69-48(36(4)5)57(82)71-29-16-25-46(71)54(79)67-43(33-38-20-12-9-13-21-38)56(81)72-30-17-26-47(72)58(83)84/h9,12-13,20-21,35-37,39-48,73H,6-8,10-11,14-19,22-34,60H2,1-5H3,(H,64,77)(H,65,75)(H,66,78)(H,67,79)(H,68,76)(H,69,74)(H,83,84)(H4,61,62,63)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

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

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1178.49 g/mol, XLogP of 0.43, 31 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).