(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

About (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175900535) has the molecular formula C19H31N5O9 and a molecular weight of 473.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	175900535
Molecular Formula	C19H31N5O9
Molecular Weight	473.48 g/mol
Exact Mass	473.21
IUPAC Name	(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES	NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChI	InChI=1S/C19H31N5O9/c20-6-2-1-4-11(18(31)24-7-3-5-13(24)19(32)33)22-17(30)12(9-15(27)28)23-16(29)10(21)8-14(25)26/h10-13H,1-9,20-21H2,(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H,32,33)/t10-,11-,12-,13-/m0/s1
InChIKey	ULXXPYZKMURDCD-CYDGBPFRSA-N
XLogP	-2.56
TPSA	242.45 Å²
H-Bond Donors	7
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 175900535) is (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ULXXPYZKMURDCD-CYDGBPFRSA-N. The full InChI is InChI=1S/C19H31N5O9/c20-6-2-1-4-11(18(31)24-7-3-5-13(24)19(32)33)22-17(30)12(9-15(27)28)23-16(29)10(21)8-14(25)26/h10-13H,1-9,20-21H2,(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H,32,33)/t10-,11-,12-,13-/m0/s1.

What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 473.48 g/mol, XLogP of -2.56, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175900535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).