(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C20H28N4O4 — CID 73350216

IUPAC(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H28N4O4/c21-9-3-7-15(19(26)24-10-4-8-17(24)20(27)28)23-18(25)16-11-13-5-1-2-6-14(13)12-22-16/h1-2,5-6,15-17,22H,3-4,7-12,21H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyALTMCHFWKFNEOZ-ULQDDVLXSA-N
MW388.47 g/mol
LogP0.00
Rot. Bonds7

About (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 73350216) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID73350216
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H28N4O4/c21-9-3-7-15(19(26)24-10-4-8-17(24)20(27)28)23-18(25)16-11-13-5-1-2-6-14(13)12-22-16/h1-2,5-6,15-17,22H,3-4,7-12,21H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyALTMCHFWKFNEOZ-ULQDDVLXSA-N
XLogP0.00
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 73350216) is (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ALTMCHFWKFNEOZ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H28N4O4/c21-9-3-7-15(19(26)24-10-4-8-17(24)20(27)28)23-18(25)16-11-13-5-1-2-6-14(13)12-22-16/h1-2,5-6,15-17,22H,3-4,7-12,21H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 73350216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).