(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C21H30N4O4 — CID 73353197

IUPAC(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30N4O4/c22-10-4-3-8-16(20(27)25-11-5-9-18(25)21(28)29)24-19(26)17-12-14-6-1-2-7-15(14)13-23-17/h1-2,6-7,16-18,23H,3-5,8-13,22H2,(H,24,26)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeySKUBETSGNUIFAN-BZSNNMDCSA-N
MW402.50 g/mol
LogP0.39
Rot. Bonds8

About (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 73353197) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID73353197
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H30N4O4/c22-10-4-3-8-16(20(27)25-11-5-9-18(25)21(28)29)24-19(26)17-12-14-6-1-2-7-15(14)13-23-17/h1-2,6-7,16-18,23H,3-5,8-13,22H2,(H,24,26)(H,28,29)/t16-,17-,18-/m0/s1
InChIKeySKUBETSGNUIFAN-BZSNNMDCSA-N
XLogP0.39
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 73353197) is (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SKUBETSGNUIFAN-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H30N4O4/c22-10-4-3-8-16(20(27)25-11-5-9-18(25)21(28)29)24-19(26)17-12-14-6-1-2-7-15(14)13-23-17/h1-2,6-7,16-18,23H,3-5,8-13,22H2,(H,24,26)(H,28,29)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 402.50 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 73353197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).