(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175769140) has the molecular formula C22H38N6O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	175769140
Molecular Formula	C22H38N6O6
Molecular Weight	482.58 g/mol
Exact Mass	482.29
IUPAC Name	(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES	C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChI	InChI=1S/C22H38N6O6/c1-13(26-20(31)15-8-5-11-24-15)18(29)25-14(2)19(30)27-16(7-3-4-10-23)21(32)28-12-6-9-17(28)22(33)34/h13-17,24H,3-12,23H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t13-,14-,15-,16-,17-/m0/s1
InChIKey	YJPNNJIAHFEIEI-WOYTXXSLSA-N
XLogP	-1.56
TPSA	182.96 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 175769140) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YJPNNJIAHFEIEI-WOYTXXSLSA-N. The full InChI is InChI=1S/C22H38N6O6/c1-13(26-20(31)15-8-5-11-24-15)18(29)25-14(2)19(30)27-16(7-3-4-10-23)21(32)28-12-6-9-17(28)22(33)34/h13-17,24H,3-12,23H2,1-2H3,(H,25,29)(H,26,31)(H,27,30)(H,33,34)/t13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of -1.56, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175769140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).