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

C25H34N4O3 — CID 59512079

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H34N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19-22,26H,5,8-10,12,14-16H2,2-3H3,(H,27,31)(H,28,30)/t19-,20+,21-,22-/m0/s1
InChIKeyQMJSKTUWTADUPS-LRSLUSHPSA-N
MW438.57 g/mol
LogP1.68
Rot. Bonds8

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 59512079) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID59512079
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESC#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H34N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19-22,26H,5,8-10,12,14-16H2,2-3H3,(H,27,31)(H,28,30)/t19-,20+,21-,22-/m0/s1
InChIKeyQMJSKTUWTADUPS-LRSLUSHPSA-N
XLogP1.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.68
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)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 59512079) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is QMJSKTUWTADUPS-LRSLUSHPSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19-22,26H,5,8-10,12,14-16H2,2-3H3,(H,27,31)(H,28,30)/t19-,20+,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 1.68, 8 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)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).