(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride

C24H33ClN4O3 — CID 87173151

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl
InChIInChI=1S/C24H32N4O3.ClH/c1-4-9-20(27-22(29)16(2)25-3)24(31)28-15-8-14-21(28)23(30)26-19-13-7-11-17-10-5-6-12-18(17)19;/h1,5-6,10,12,16,19-21,25H,7-9,11,13-15H2,2-3H3,(H,26,30)(H,27,29);1H/t16-,19+,20-,21-;/m0./s1
InChIKeyHUYMESFQBOTZBT-FKAJJRSISA-N
MW461.01 g/mol
LogP1.71
Rot. Bonds7

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 87173151) has the molecular formula C24H33ClN4O3 and a molecular weight of 461.01 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID87173151
Molecular FormulaC24H33ClN4O3
Molecular Weight461.01 g/mol
Exact Mass460.22
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl
InChIInChI=1S/C24H32N4O3.ClH/c1-4-9-20(27-22(29)16(2)25-3)24(31)28-15-8-14-21(28)23(30)26-19-13-7-11-17-10-5-6-12-18(17)19;/h1,5-6,10,12,16,19-21,25H,7-9,11,13-15H2,2-3H3,(H,26,30)(H,27,29);1H/t16-,19+,20-,21-;/m0./s1
InChIKeyHUYMESFQBOTZBT-FKAJJRSISA-N
XLogP1.71
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.01
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 87173151) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is HUYMESFQBOTZBT-FKAJJRSISA-N. The full InChI is InChI=1S/C24H32N4O3.ClH/c1-4-9-20(27-22(29)16(2)25-3)24(31)28-15-8-14-21(28)23(30)26-19-13-7-11-17-10-5-6-12-18(17)19;/h1,5-6,10,12,16,19-21,25H,7-9,11,13-15H2,2-3H3,(H,26,30)(H,27,29);1H/t16-,19+,20-,21-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 461.01 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 87173151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).